1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene

C25H34F2 — CID 137435813

IUPAC1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
SMILESCCC(CC)(c1cccc(C)c1)C(F)(F)C(CC)(CC)c1cccc(C)c1
InChIInChI=1S/C25H34F2/c1-7-23(8-2,21-15-11-13-19(5)17-21)25(26,27)24(9-3,10-4)22-16-12-14-20(6)18-22/h11-18H,7-10H2,1-6H3
InChIKeyXJJPKRNACGPGIP-UHFFFAOYSA-N
MW372.54 g/mol
LogP7.75
Rot. Bonds8

About 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene

1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene (PubChem CID 137435813) has the molecular formula C25H34F2 and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
PubChem CID137435813
Molecular FormulaC25H34F2
Molecular Weight372.54 g/mol
Exact Mass372.26
IUPAC Name1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
SMILESCCC(CC)(c1cccc(C)c1)C(F)(F)C(CC)(CC)c1cccc(C)c1
InChIInChI=1S/C25H34F2/c1-7-23(8-2,21-15-11-13-19(5)17-21)25(26,27)24(9-3,10-4)22-16-12-14-20(6)18-22/h11-18H,7-10H2,1-6H3
InChIKeyXJJPKRNACGPGIP-UHFFFAOYSA-N
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
1-[difluoro-(3-methylphenyl)methyl]-4-methylbenzene;1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 143856845
2,3,3,3-tetrafluoro-2-(3-methylphenyl)propan-1-amine
CID 84735272
3,3-difluoro-3-(3-methylphenyl)propanal
CID 105440977
1,1-difluoro-2-methyl-1-(3-methylphenyl)propan-2-amine
CID 105452057
1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
CID 138579646
4-ethylphenol;1-methyl-3-(trifluoromethyl)benzene
CID 160700624
4,4-difluoro-4-(3-methylphenyl)butan-2-one
CID 105451355
2-amino-3,3,3-trifluoro-2-(3-methylphenyl)propan-1-ol
CID 130021958
3-fluoro-N-methyl-3-(3-methylphenyl)butan-1-amine
CID 105449357
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene?
The IUPAC name of 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene (CID 137435813) is 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene.
What is the SMILES notation for 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene?
The canonical SMILES for 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene is CCC(CC)(c1cccc(C)c1)C(F)(F)C(CC)(CC)c1cccc(C)c1.
What is the InChIKey of 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene?
The InChIKey is XJJPKRNACGPGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2/c1-7-23(8-2,21-15-11-13-19(5)17-21)25(26,27)24(9-3,10-4)22-16-12-14-20(6)18-22/h11-18H,7-10H2,1-6H3.
What are the key properties of 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene?
1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene has a molecular weight of 372.54 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene is sourced from PubChem (CID 137435813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).