(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid

C13H17FO3 — CID 67429586

IUPAC(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H17FO3/c1-3-4-9(8-13(15)16)10-5-6-11(14)12(7-10)17-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyVGJAWSFFGZMMAY-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.19
Rot. Bonds6

About (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid

(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid (PubChem CID 67429586) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
PubChem CID67429586
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H17FO3/c1-3-4-9(8-13(15)16)10-5-6-11(14)12(7-10)17-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyVGJAWSFFGZMMAY-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
3-(4-methylphenyl)hexanoic acid
CID 23456891
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
1-(4-fluoro-3-methoxyphenyl)-2-methylpentan-1-amine
CID 107894085
1-(4-fluoro-3-methoxyphenyl)nonan-1-ol
CID 115783950
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
CID 112501948
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid?
The IUPAC name of (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid (CID 67429586) is (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid.
What is the SMILES notation for (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid?
The canonical SMILES for (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid is CCCC(CC(=O)O)c1ccc(F)c(OC)c1.
What is the InChIKey of (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid?
The InChIKey is VGJAWSFFGZMMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-3-4-9(8-13(15)16)10-5-6-11(14)12(7-10)17-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid?
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid has a molecular weight of 240.27 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid is sourced from PubChem (CID 67429586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).