1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene

C35H53F5 — CID 157090169

IUPAC1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene
SMILESCCC(C)(CC)c1ccc(F)c(C(C)(CC)CC)c1F.CCC(C)(CC)c1ccc(F)c(C(C)(CF)CF)c1C
InChIInChI=1S/C18H28F2.C17H25F3/c1-7-17(5,8-2)13-11-12-14(19)15(16(13)20)18(6,9-3)10-4;1-6-16(4,7-2)13-8-9-14(20)15(12(13)3)17(5,10-18)11-19/h11-12H,7-10H2,1-6H3;8-9H,6-7,10-11H2,1-5H3
InChIKeyAEOMHDSSQZCUNR-UHFFFAOYSA-N
MW568.80 g/mol
LogP11.53
Rot. Bonds12

About 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene

1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene (PubChem CID 157090169) has the molecular formula C35H53F5 and a molecular weight of 568.80 g/mol. Its IUPAC name is 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene
PubChem CID157090169
Molecular FormulaC35H53F5
Molecular Weight568.80 g/mol
Exact Mass568.41
IUPAC Name1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene
SMILESCCC(C)(CC)c1ccc(F)c(C(C)(CC)CC)c1F.CCC(C)(CC)c1ccc(F)c(C(C)(CF)CF)c1C
InChIInChI=1S/C18H28F2.C17H25F3/c1-7-17(5,8-2)13-11-12-14(19)15(16(13)20)18(6,9-3)10-4;1-6-16(4,7-2)13-8-9-14(20)15(12(13)3)17(5,10-18)11-19/h11-12H,7-10H2,1-6H3;8-9H,6-7,10-11H2,1-5H3
InChIKeyAEOMHDSSQZCUNR-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene?
The IUPAC name of 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene (CID 157090169) is 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene.
What is the SMILES notation for 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene?
The canonical SMILES for 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene is CCC(C)(CC)c1ccc(F)c(C(C)(CC)CC)c1F.CCC(C)(CC)c1ccc(F)c(C(C)(CF)CF)c1C.
What is the InChIKey of 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene?
The InChIKey is AEOMHDSSQZCUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2.C17H25F3/c1-7-17(5,8-2)13-11-12-14(19)15(16(13)20)18(6,9-3)10-4;1-6-16(4,7-2)13-8-9-14(20)15(12(13)3)17(5,10-18)11-19/h11-12H,7-10H2,1-6H3;8-9H,6-7,10-11H2,1-5H3.
What are the key properties of 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene?
1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene has a molecular weight of 568.80 g/mol, XLogP of 11.53, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene is sourced from PubChem (CID 157090169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).