1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C96H137F6N5O4S2 — CID 161495098

IUPAC1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)N1CCOCC1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(F)cc1F.CC(C)c1ccccc1F.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1.CF
InChIInChI=1S/C10H14O.2C9H10F2.C9H11F.2C8H11N.C7H12N2.C7H15NO.2C7H10O.2C7H10S.CH3F/c1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-2/h3-6,8,11H,7H2,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;7H,3-6H2,1-2H3;4*3-6H,1-2H3;1H3
InChIKeyWGCBRUYXBWRVRP-UHFFFAOYSA-N
MW1603.30 g/mol
LogP29.24
Rot. Bonds13

About 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene

1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 161495098) has the molecular formula C96H137F6N5O4S2 and a molecular weight of 1603.30 g/mol. Its IUPAC name is 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

Compound Name1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
PubChem CID161495098
Molecular FormulaC96H137F6N5O4S2
Molecular Weight1603.30 g/mol
Exact Mass1602.00
IUPAC Name1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)N1CCOCC1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(F)cc1F.CC(C)c1ccccc1F.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1.CF
InChIInChI=1S/C10H14O.2C9H10F2.C9H11F.2C8H11N.C7H12N2.C7H15NO.2C7H10O.2C7H10S.CH3F/c1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-2/h3-6,8,11H,7H2,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;7H,3-6H2,1-2H3;4*3-6H,1-2H3;1H3
InChIKeyWGCBRUYXBWRVRP-UHFFFAOYSA-N
XLogP29.24
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms113
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.30
LogP ≤ 529.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 161495098) is 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC(C)N1CCOCC1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(F)cc1F.CC(C)c1ccccc1F.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1.CF.
What is the InChIKey of 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is WGCBRUYXBWRVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.2C9H10F2.C9H11F.2C8H11N.C7H12N2.C7H15NO.2C7H10O.2C7H10S.CH3F/c1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-2/h3-6,8,11H,7H2,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;7H,3-6H2,1-2H3;4*3-6H,1-2H3;1H3.
What are the key properties of 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 1603.30 g/mol, XLogP of 29.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;fluoromethane;1-fluoro-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-ylmorpholine;(4-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 161495098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).