4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid

C12H12F3NO5 — CID 171900114

IUPAC4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)7-3-5(11(20)21)1-2-6(7)10(19)8(17)4-9(16)18/h1-3,8,10,17,19H,4H2,(H2,16,18)(H,20,21)
InChIKeyBQRGRQFKVKEJNY-UHFFFAOYSA-N
MW307.22 g/mol
LogP0.67
Rot. Bonds5

About 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid

4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 171900114) has the molecular formula C12H12F3NO5 and a molecular weight of 307.22 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
PubChem CID171900114
Molecular FormulaC12H12F3NO5
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)7-3-5(11(20)21)1-2-6(7)10(19)8(17)4-9(16)18/h1-3,8,10,17,19H,4H2,(H2,16,18)(H,20,21)
InChIKeyBQRGRQFKVKEJNY-UHFFFAOYSA-N
XLogP0.67
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid
CID 171862973
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
4-[3-amino-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171899827
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-3,4-dihydroxybutanamide
CID 171900326
4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
CID 174517162
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171899448
3-amino-3-[2,4-bis(trifluoromethyl)phenyl]propanamide
CID 170875789
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid (CID 171900114) is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid is NC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is BQRGRQFKVKEJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5/c13-12(14,15)7-3-5(11(20)21)1-2-6(7)10(19)8(17)4-9(16)18/h1-3,8,10,17,19H,4H2,(H2,16,18)(H,20,21).
What are the key properties of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid?
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 307.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171900114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).