3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid

C14H19FO2 — CID 117349432

IUPAC3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)Cc1cccc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19FO2/c1-10(15)7-11-5-4-6-12(8-11)14(2,3)9-13(16)17/h4-6,8,10H,7,9H2,1-3H3,(H,16,17)
InChIKeyNCQQUQNPQUSKAF-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.34
Rot. Bonds5

About 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid

3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid (PubChem CID 117349432) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid
PubChem CID117349432
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)Cc1cccc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19FO2/c1-10(15)7-11-5-4-6-12(8-11)14(2,3)9-13(16)17/h4-6,8,10H,7,9H2,1-3H3,(H,16,17)
InChIKeyNCQQUQNPQUSKAF-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
CID 117404449
3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112941
3-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpropanoic acid
CID 115112839
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]acetic acid
CID 116545513
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-ol
CID 117286468
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid (CID 117349432) is 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid is CC(F)Cc1cccc(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid?
The InChIKey is NCQQUQNPQUSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-10(15)7-11-5-4-6-12(8-11)14(2,3)9-13(16)17/h4-6,8,10H,7,9H2,1-3H3,(H,16,17).
What are the key properties of 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid?
3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid has a molecular weight of 238.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117349432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).