3-(3,5-difluorophenyl)hexanoic acid

C12H14F2O2 — CID 82081317

IUPAC3-(3,5-difluorophenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O2/c1-2-3-8(6-12(15)16)9-4-10(13)7-11(14)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyKIPBGIFFPGIAOL-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.32
Rot. Bonds5

About 3-(3,5-difluorophenyl)hexanoic acid

3-(3,5-difluorophenyl)hexanoic acid (PubChem CID 82081317) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)hexanoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)hexanoic acid
PubChem CID82081317
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-(3,5-difluorophenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O2/c1-2-3-8(6-12(15)16)9-4-10(13)7-11(14)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyKIPBGIFFPGIAOL-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-methylphenyl)hexanoic acid
CID 23456891
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
CID 67429586
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
3-(2,3-dihydro-1H-inden-5-yl)hexanoic acid
CID 82045624
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
(3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid
CID 67428884
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
2-[2-(3,5-difluorophenyl)propylamino]pentanoic acid
CID 122039739
3-[4-(4-carboxybutyl)phenyl]hexanoic acid
CID 139936644
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)hexanoic acid?
The IUPAC name of 3-(3,5-difluorophenyl)hexanoic acid (CID 82081317) is 3-(3,5-difluorophenyl)hexanoic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)hexanoic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)hexanoic acid is CCCC(CC(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)hexanoic acid?
The InChIKey is KIPBGIFFPGIAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-2-3-8(6-12(15)16)9-4-10(13)7-11(14)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-(3,5-difluorophenyl)hexanoic acid?
3-(3,5-difluorophenyl)hexanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)hexanoic acid is sourced from PubChem (CID 82081317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).