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

C9H7F4NO2 — CID 66510253

IUPAC3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
SMILESN[C@@H](c1cccc(C(=O)O)c1F)C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-6-4(7(14)9(11,12)13)2-1-3-5(6)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1
InChIKeyPGMCMQLBEGOFJQ-ZETCQYMHSA-N
MW237.15 g/mol
LogP2.09
Rot. Bonds2

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

3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid (PubChem CID 66510253) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
PubChem CID66510253
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
SMILESN[C@@H](c1cccc(C(=O)O)c1F)C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-6-4(7(14)9(11,12)13)2-1-3-5(6)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1
InChIKeyPGMCMQLBEGOFJQ-ZETCQYMHSA-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

3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
CID 66514170
1-(2,3-difluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 75480584
1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 169321688
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442
3-carbamoyl-2-fluorobenzoic acid
CID 91004020
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
CID 171245844
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66511313
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
(1R)-2,2,2-trifluoro-1-(2,3,4-trifluorophenyl)ethanamine
CID 66511402

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid (CID 66510253) is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid is N[C@@H](c1cccc(C(=O)O)c1F)C(F)(F)F.
What is the InChIKey of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
The InChIKey is PGMCMQLBEGOFJQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H7F4NO2/c10-6-4(7(14)9(11,12)13)2-1-3-5(6)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid?
3-[(1S)-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 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 66510253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).