2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol

C12H14ClF3N2O — CID 59948001

IUPAC2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol
SMILESNc1ccc(Cl)cc1C(O)(CNC1CC1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c13-7-1-4-10(17)9(5-7)11(19,12(14,15)16)6-18-8-2-3-8/h1,4-5,8,18-19H,2-3,6,17H2
InChIKeyYTBWKIAXRXPCIW-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.42
Rot. Bonds4

About 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol

2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol (PubChem CID 59948001) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol
PubChem CID59948001
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol
SMILESNc1ccc(Cl)cc1C(O)(CNC1CC1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c13-7-1-4-10(17)9(5-7)11(19,12(14,15)16)6-18-8-2-3-8/h1,4-5,8,18-19H,2-3,6,17H2
InChIKeyYTBWKIAXRXPCIW-UHFFFAOYSA-N
XLogP2.42
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.42
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-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol (CID 59948001) is 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol is Nc1ccc(Cl)cc1C(O)(CNC1CC1)C(F)(F)F.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is YTBWKIAXRXPCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c13-7-1-4-10(17)9(5-7)11(19,12(14,15)16)6-18-8-2-3-8/h1,4-5,8,18-19H,2-3,6,17H2.
What are the key properties of 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol?
2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 294.70 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59948001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).