4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid

C12H15F2NO3 — CID 82351032

IUPAC4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
SMILESO=C(O)CC(Cc1ccc(F)c(F)c1)NCCO
InChIInChI=1S/C12H15F2NO3/c13-10-2-1-8(6-11(10)14)5-9(7-12(17)18)15-3-4-16/h1-2,6,9,15-16H,3-5,7H2,(H,17,18)
InChIKeyNLQZQRFSCXRBSW-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.93
Rot. Bonds7

About 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid

4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid (PubChem CID 82351032) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
PubChem CID82351032
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
SMILESO=C(O)CC(Cc1ccc(F)c(F)c1)NCCO
InChIInChI=1S/C12H15F2NO3/c13-10-2-1-8(6-11(10)14)5-9(7-12(17)18)15-3-4-16/h1-2,6,9,15-16H,3-5,7H2,(H,17,18)
InChIKeyNLQZQRFSCXRBSW-UHFFFAOYSA-N
XLogP0.93
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350847
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
CID 82351619
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 82351137
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid (CID 82351032) is 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid is O=C(O)CC(Cc1ccc(F)c(F)c1)NCCO.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid?
The InChIKey is NLQZQRFSCXRBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c13-10-2-1-8(6-11(10)14)5-9(7-12(17)18)15-3-4-16/h1-2,6,9,15-16H,3-5,7H2,(H,17,18).
What are the key properties of 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid?
4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid has a molecular weight of 259.25 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid is sourced from PubChem (CID 82351032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).