3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid

C9H7ClF3NO2 — CID 66511591

IUPAC3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
SMILESN[C@@H](c1cc(C(=O)O)ccc1Cl)C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-6-2-1-4(8(15)16)3-5(6)7(14)9(11,12)13/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1
InChIKeyNOWHWVDDGJSGJW-ZETCQYMHSA-N
MW253.61 g/mol
LogP2.60
Rot. Bonds2

About 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid

3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid (PubChem CID 66511591) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
PubChem CID66511591
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
SMILESN[C@@H](c1cc(C(=O)O)ccc1Cl)C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-6-2-1-4(8(15)16)3-5(6)7(14)9(11,12)13/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1
InChIKeyNOWHWVDDGJSGJW-ZETCQYMHSA-N
XLogP2.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
CID 66511169
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171247942
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid
CID 171868426
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid
CID 66511603
4-chloro-3-fluorobenzoic acid
CID 2736536
(1R)-2,2,2-trifluoro-1-(2,3,4-trichlorophenyl)ethanamine
CID 66512062
4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol
CID 77128281
3-chloro-4-iodobenzoic acid
CID 18953341
4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
CID 170824222

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid (CID 66511591) is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid is N[C@@H](c1cc(C(=O)O)ccc1Cl)C(F)(F)F.
What is the InChIKey of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
The InChIKey is NOWHWVDDGJSGJW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-6-2-1-4(8(15)16)3-5(6)7(14)9(11,12)13/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid has a molecular weight of 253.61 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid is sourced from PubChem (CID 66511591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).