2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid

C12H14F2O3 — CID 115525393

IUPAC2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C12H14F2O3/c1-2-9(12(16)17)10(15)7-3-5-8(6-4-7)11(13)14/h3-6,9-11,15H,2H2,1H3,(H,16,17)
InChIKeyHGVLDPDDMVEGEX-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.77
Rot. Bonds5

About 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid

2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid (PubChem CID 115525393) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid
PubChem CID115525393
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C12H14F2O3/c1-2-9(12(16)17)10(15)7-3-5-8(6-4-7)11(13)14/h3-6,9-11,15H,2H2,1H3,(H,16,17)
InChIKeyHGVLDPDDMVEGEX-UHFFFAOYSA-N
XLogP2.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
CID 62399237
2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid
CID 62396252
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
2-(diethylamino)-2-[4-(difluoromethyl)phenyl]acetic acid
CID 115525080
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid
CID 62398841
2-[4-(difluoromethyl)phenyl]-2-methoxyacetic acid
CID 116769538
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid?
The IUPAC name of 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid (CID 115525393) is 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid.
What is the SMILES notation for 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid?
The canonical SMILES for 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid is CCC(C(=O)O)C(O)c1ccc(C(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid?
The InChIKey is HGVLDPDDMVEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-2-9(12(16)17)10(15)7-3-5-8(6-4-7)11(13)14/h3-6,9-11,15H,2H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid?
2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid has a molecular weight of 244.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid is sourced from PubChem (CID 115525393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).