1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine

C50H78F4N4O — CID 160584601

IUPAC1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESC.C.C.C.CC(C)Oc1ccc(C(C)C)cn1.CC(C)c1ccc(F)cc1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1ccncc1.Cc1cc(C(C)C)ccn1
InChIInChI=1S/C11H17NO.C9H10F3N.C9H11F.C9H13N.C8H11N.4CH4/c1-8(2)10-5-6-11(12-7-10)13-9(3)4;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-4-5-10-8(3)6-9;1-7(2)8-3-5-9-6-4-8;;;;/h5-9H,1-4H3;3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4*1H4
InChIKeyRCFPSVSCHIVPPX-UHFFFAOYSA-N
MW827.19 g/mol
LogP16.43
Rot. Bonds7

About 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine

1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine (PubChem CID 160584601) has the molecular formula C50H78F4N4O and a molecular weight of 827.19 g/mol. Its IUPAC name is 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
PubChem CID160584601
Molecular FormulaC50H78F4N4O
Molecular Weight827.19 g/mol
Exact Mass826.61
IUPAC Name1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESC.C.C.C.CC(C)Oc1ccc(C(C)C)cn1.CC(C)c1ccc(F)cc1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1ccncc1.Cc1cc(C(C)C)ccn1
InChIInChI=1S/C11H17NO.C9H10F3N.C9H11F.C9H13N.C8H11N.4CH4/c1-8(2)10-5-6-11(12-7-10)13-9(3)4;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-4-5-10-8(3)6-9;1-7(2)8-3-5-9-6-4-8;;;;/h5-9H,1-4H3;3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4*1H4
InChIKeyRCFPSVSCHIVPPX-UHFFFAOYSA-N
XLogP16.43
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.19
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine?
The IUPAC name of 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine (CID 160584601) is 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine is C.C.C.C.CC(C)Oc1ccc(C(C)C)cn1.CC(C)c1ccc(F)cc1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1ccncc1.Cc1cc(C(C)C)ccn1.
What is the InChIKey of 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine?
The InChIKey is RCFPSVSCHIVPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C9H10F3N.C9H11F.C9H13N.C8H11N.4CH4/c1-8(2)10-5-6-11(12-7-10)13-9(3)4;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-4-5-10-8(3)6-9;1-7(2)8-3-5-9-6-4-8;;;;/h5-9H,1-4H3;3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4*1H4.
What are the key properties of 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine?
1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 827.19 g/mol, XLogP of 16.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 160584601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).