2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol

C10H11ClF3NO — CID 66511614

IUPAC2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol
SMILESCc1cc(O)c([C@@H](N)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C10H11ClF3NO/c1-4-3-6(16)7(5(2)8(4)11)9(15)10(12,13)14/h3,9,16H,15H2,1-2H3/t9-/m1/s1
InChIKeyLYGNFCIYERANER-SECBINFHSA-N
MW253.65 g/mol
LogP3.22
Rot. Bonds1

About 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol (PubChem CID 66511614) has the molecular formula C10H11ClF3NO and a molecular weight of 253.65 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol
PubChem CID66511614
Molecular FormulaC10H11ClF3NO
Molecular Weight253.65 g/mol
Exact Mass253.05
IUPAC Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol
SMILESCc1cc(O)c([C@@H](N)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C10H11ClF3NO/c1-4-3-6(16)7(5(2)8(4)11)9(15)10(12,13)14/h3,9,16H,15H2,1-2H3/t9-/m1/s1
InChIKeyLYGNFCIYERANER-SECBINFHSA-N
XLogP3.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol?
The IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol (CID 66511614) is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol?
The canonical SMILES for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol is Cc1cc(O)c([C@@H](N)C(F)(F)F)c(C)c1Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol?
The InChIKey is LYGNFCIYERANER-SECBINFHSA-N. The full InChI is InChI=1S/C10H11ClF3NO/c1-4-3-6(16)7(5(2)8(4)11)9(15)10(12,13)14/h3,9,16H,15H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol?
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol has a molecular weight of 253.65 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol is sourced from PubChem (CID 66511614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).