5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid

C10H7ClF3NO3 — CID 67116768

IUPAC5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid
SMILESNC(C(=O)C(F)(F)F)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H7ClF3NO3/c11-6-2-1-4(3-5(6)9(17)18)7(15)8(16)10(12,13)14/h1-3,7H,15H2,(H,17,18)
InChIKeyQIRRRXFLWYDNIZ-UHFFFAOYSA-N
MW281.62 g/mol
LogP2.17
Rot. Bonds3

About 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid

5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid (PubChem CID 67116768) has the molecular formula C10H7ClF3NO3 and a molecular weight of 281.62 g/mol. Its IUPAC name is 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid
PubChem CID67116768
Molecular FormulaC10H7ClF3NO3
Molecular Weight281.62 g/mol
Exact Mass281.01
IUPAC Name5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid
SMILESNC(C(=O)C(F)(F)F)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H7ClF3NO3/c11-6-2-1-4(3-5(6)9(17)18)7(15)8(16)10(12,13)14/h1-3,7H,15H2,(H,17,18)
InChIKeyQIRRRXFLWYDNIZ-UHFFFAOYSA-N
XLogP2.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.62
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
CID 66512999
5-(1-aminoethyl)-2-chlorobenzoic acid
CID 55271591
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid
CID 66511603
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66511313
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 68729485
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
1-amino-1-(4-chloro-3-methylphenyl)propan-2-one
CID 55273275
2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 66875056
2,3-diamino-4-chlorobenzoic acid
CID 10655174

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid?
The IUPAC name of 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid (CID 67116768) is 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid is NC(C(=O)C(F)(F)F)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid?
The InChIKey is QIRRRXFLWYDNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3/c11-6-2-1-4(3-5(6)9(17)18)7(15)8(16)10(12,13)14/h1-3,7H,15H2,(H,17,18).
What are the key properties of 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid?
5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid has a molecular weight of 281.62 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid is sourced from PubChem (CID 67116768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).