1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine

C12H15ClF3NO — CID 82711896

IUPAC1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCCC(NOCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClF3NO/c1-2-3-11(17-18-8-12(14,15)16)9-4-6-10(13)7-5-9/h4-7,11,17H,2-3,8H2,1H3
InChIKeySQULLSJWYFVXFI-UHFFFAOYSA-N
MW281.71 g/mol
LogP4.26
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine

1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 82711896) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID82711896
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCCC(NOCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClF3NO/c1-2-3-11(17-18-8-12(14,15)16)9-4-6-10(13)7-5-9/h4-7,11,17H,2-3,8H2,1H3
InChIKeySQULLSJWYFVXFI-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine (CID 82711896) is 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine is CCCC(NOCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is SQULLSJWYFVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-2-3-11(17-18-8-12(14,15)16)9-4-6-10(13)7-5-9/h4-7,11,17H,2-3,8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine?
1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 281.71 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 82711896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).