(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid

C13H17FO2 — CID 42073479

IUPAC(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
SMILESCc1cc([C@@H](CC(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H17FO2/c1-8(2)11(7-13(15)16)10-4-5-12(14)9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyHFWPCJWCQKTWKM-NSHDSACASA-N
MW224.27 g/mol
LogP3.35
Rot. Bonds4

About (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid

(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid (PubChem CID 42073479) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
PubChem CID42073479
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
SMILESCc1cc([C@@H](CC(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H17FO2/c1-8(2)11(7-13(15)16)10-4-5-12(14)9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyHFWPCJWCQKTWKM-NSHDSACASA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703
4-(1-bromo-4-methylpentan-3-yl)-1-fluoro-2-methylbenzene
CID 82093450
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
N-[2-(dimethylamino)-2-methylpropyl]-3-(4-fluoro-3-methylphenyl)-4-methylpentanamide
CID 110353499
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
5-(3,4-difluorophenyl)-6-methylheptanoic acid
CID 112512690
4-methyl-3-phenylpentanoic acid
CID 3249521
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
3-(4-fluoro-3-methylphenyl)-4-methyl-1-(2-methylmorpholin-4-yl)pentan-1-one
CID 110354740
2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
CID 110831498

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid?
The IUPAC name of (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid (CID 42073479) is (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid.
What is the SMILES notation for (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid?
The canonical SMILES for (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid is Cc1cc([C@@H](CC(=O)O)C(C)C)ccc1F.
What is the InChIKey of (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid?
The InChIKey is HFWPCJWCQKTWKM-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FO2/c1-8(2)11(7-13(15)16)10-4-5-12(14)9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid?
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid has a molecular weight of 224.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid is sourced from PubChem (CID 42073479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).