(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid

C14H19FO2 — CID 159645635

IUPAC(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
SMILESCCCC[C@@H](Cc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C14H19FO2/c1-3-4-5-12(14(16)17)9-11-6-7-13(15)10(2)8-11/h6-8,12H,3-5,9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyPNZUBGXOANMEHF-LBPRGKRZSA-N
MW238.30 g/mol
LogP3.57
Rot. Bonds6

About (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid

(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid (PubChem CID 159645635) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
PubChem CID159645635
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
SMILESCCCC[C@@H](Cc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C14H19FO2/c1-3-4-5-12(14(16)17)9-11-6-7-13(15)10(2)8-11/h6-8,12H,3-5,9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyPNZUBGXOANMEHF-LBPRGKRZSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
CID 115249888
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
1-fluoro-2-methyl-4-(2-methylpentyl)benzene
CID 143267587
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
2-benzyldodecanoic acid
CID 14250629
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N,N-dimethylpropanamide
CID 62122108
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid (CID 159645635) is (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid is CCCC[C@@H](Cc1ccc(F)c(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid?
The InChIKey is PNZUBGXOANMEHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FO2/c1-3-4-5-12(14(16)17)9-11-6-7-13(15)10(2)8-11/h6-8,12H,3-5,9H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid?
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid has a molecular weight of 238.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid is sourced from PubChem (CID 159645635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).