2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid

C12H14ClF3N2O2 — CID 174480159

IUPAC2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESNc1c(Cl)cc(CCCC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2/c13-8-5-6(2-1-3-9(17)11(19)20)4-7(10(8)18)12(14,15)16/h4-5,9H,1-3,17-18H2,(H,19,20)
InChIKeyXJAVKMYAIOCEPZ-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.68
Rot. Bonds5

About 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid

2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 174480159) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID174480159
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESNc1c(Cl)cc(CCCC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2/c13-8-5-6(2-1-3-9(17)11(19)20)4-7(10(8)18)12(14,15)16/h4-5,9H,1-3,17-18H2,(H,19,20)
InChIKeyXJAVKMYAIOCEPZ-UHFFFAOYSA-N
XLogP2.68
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.68
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 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid (CID 174480159) is 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid is Nc1c(Cl)cc(CCCC(N)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is XJAVKMYAIOCEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c13-8-5-6(2-1-3-9(17)11(19)20)4-7(10(8)18)12(14,15)16/h4-5,9H,1-3,17-18H2,(H,19,20).
What are the key properties of 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 310.70 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 174480159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).