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

C9H8ClF3N2O2 — CID 66510330

IUPAC3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1[C@@H](N)C(F)(F)F
InChIInChI=1S/C9H8ClF3N2O2/c10-4-2-1-3(8(16)17)5(6(4)14)7(15)9(11,12)13/h1-2,7H,14-15H2,(H,16,17)/t7-/m1/s1
InChIKeyMFXVPSUJTQVWAB-SSDOTTSWSA-N
MW268.62 g/mol
LogP2.18
Rot. Bonds2

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

3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid (PubChem CID 66510330) has the molecular formula C9H8ClF3N2O2 and a molecular weight of 268.62 g/mol. Its IUPAC name is 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
PubChem CID66510330
Molecular FormulaC9H8ClF3N2O2
Molecular Weight268.62 g/mol
Exact Mass268.02
IUPAC Name3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1[C@@H](N)C(F)(F)F
InChIInChI=1S/C9H8ClF3N2O2/c10-4-2-1-3(8(16)17)5(6(4)14)7(15)9(11,12)13/h1-2,7H,14-15H2,(H,16,17)/t7-/m1/s1
InChIKeyMFXVPSUJTQVWAB-SSDOTTSWSA-N
XLogP2.18
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
The IUPAC name of 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid (CID 66510330) is 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid is Nc1c(Cl)ccc(C(=O)O)c1[C@@H](N)C(F)(F)F.
What is the InChIKey of 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
The InChIKey is MFXVPSUJTQVWAB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2/c10-4-2-1-3(8(16)17)5(6(4)14)7(15)9(11,12)13/h1-2,7H,14-15H2,(H,16,17)/t7-/m1/s1.
What are the key properties of 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid?
3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid has a molecular weight of 268.62 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid is sourced from PubChem (CID 66510330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).