5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid

C9H7F4NO2 — CID 66511313

IUPAC5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
SMILESN[C@H](c1ccc(F)c(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-6-2-1-4(3-5(6)8(15)16)7(14)9(11,12)13/h1-3,7H,14H2,(H,15,16)/t7-/m1/s1
InChIKeySTGZAKNREMYOCD-SSDOTTSWSA-N
MW237.15 g/mol
LogP2.09
Rot. Bonds2

About 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid

5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid (PubChem CID 66511313) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
PubChem CID66511313
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Name5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
SMILESN[C@H](c1ccc(F)c(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-6-2-1-4(3-5(6)8(15)16)7(14)9(11,12)13/h1-3,7H,14H2,(H,15,16)/t7-/m1/s1
InChIKeySTGZAKNREMYOCD-SSDOTTSWSA-N
XLogP2.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-chlorobenzoic acid
CID 66511603
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171247770
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
(1S)-1-[4-(difluoromethyl)-3-fluorophenyl]-2,2,2-trifluoroethanamine
CID 66511140
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66510253
5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid
CID 67116768
2-fluoro-5-thiophen-2-ylbenzoic acid
CID 16768898
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid (CID 66511313) is 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid is N[C@H](c1ccc(F)c(C(=O)O)c1)C(F)(F)F.
What is the InChIKey of 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
The InChIKey is STGZAKNREMYOCD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7F4NO2/c10-6-2-1-4(3-5(6)8(15)16)7(14)9(11,12)13/h1-3,7H,14H2,(H,15,16)/t7-/m1/s1.
What are the key properties of 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid has a molecular weight of 237.15 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 66511313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).