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

C12H14ClF3N2O2 — CID 68591457

IUPAC2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(N)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-2-6(9(17)11(19)20)5-3-7(12(14,15)16)10(18)8(13)4-5/h3-4,6,9H,2,17-18H2,1H3,(H,19,20)
InChIKeyYMPBZZBADCZSMC-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.85
Rot. Bonds4

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

2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 68591457) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID68591457
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(N)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-2-6(9(17)11(19)20)5-3-7(12(14,15)16)10(18)8(13)4-5/h3-4,6,9H,2,17-18H2,1H3,(H,19,20)
InChIKeyYMPBZZBADCZSMC-UHFFFAOYSA-N
XLogP2.85
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.85
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-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid (CID 68591457) is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid is CCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is YMPBZZBADCZSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-2-6(9(17)11(19)20)5-3-7(12(14,15)16)10(18)8(13)4-5/h3-4,6,9H,2,17-18H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid?
2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 310.70 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 68591457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).