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

C9H7ClF3NO2 — CID 66511603

IUPAC4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid
SMILESN[C@H](c1ccc(C(=O)O)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-6-3-4(7(14)9(11,12)13)1-2-5(6)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m1/s1
InChIKeyLWSDRPKFSKLUBL-SSDOTTSWSA-N
MW253.61 g/mol
LogP2.60
Rot. Bonds2

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

4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid (PubChem CID 66511603) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid
PubChem CID66511603
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid
SMILESN[C@H](c1ccc(C(=O)O)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-6-3-4(7(14)9(11,12)13)1-2-5(6)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m1/s1
InChIKeyLWSDRPKFSKLUBL-SSDOTTSWSA-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

5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66511313
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512002
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171251448
5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid
CID 67116768
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591
2-chloro-4-phenylbenzoic acid
CID 21487426
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
4-(3-carbamoyl-4-chlorophenyl)-2-chlorobenzoic acid
CID 53228066
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
CID 144677598
CID 144677598

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid (CID 66511603) is 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid is N[C@H](c1ccc(C(=O)O)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid?
The InChIKey is LWSDRPKFSKLUBL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-6-3-4(7(14)9(11,12)13)1-2-5(6)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid?
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-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 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid is sourced from PubChem (CID 66511603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).