N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline

C16H13ClF3N — CID 63478402

IUPACN-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NC2CC(c3ccccc3Cl)C2)cc(F)c1F
InChIInChI=1S/C16H13ClF3N/c17-13-4-2-1-3-12(13)9-5-10(6-9)21-11-7-14(18)16(20)15(19)8-11/h1-4,7-10,21H,5-6H2
InChIKeyHBONONUBUZDFHN-UHFFFAOYSA-N
MW311.73 g/mol
LogP5.12
Rot. Bonds3

About N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline

N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline (PubChem CID 63478402) has the molecular formula C16H13ClF3N and a molecular weight of 311.73 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline
PubChem CID63478402
Molecular FormulaC16H13ClF3N
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC NameN-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NC2CC(c3ccccc3Cl)C2)cc(F)c1F
InChIInChI=1S/C16H13ClF3N/c17-13-4-2-1-3-12(13)9-5-10(6-9)21-11-7-14(18)16(20)15(19)8-11/h1-4,7-10,21H,5-6H2
InChIKeyHBONONUBUZDFHN-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline (CID 63478402) is N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline is Fc1cc(NC2CC(c3ccccc3Cl)C2)cc(F)c1F.
What is the InChIKey of N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline?
The InChIKey is HBONONUBUZDFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N/c17-13-4-2-1-3-12(13)9-5-10(6-9)21-11-7-14(18)16(20)15(19)8-11/h1-4,7-10,21H,5-6H2.
What are the key properties of N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline?
N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline has a molecular weight of 311.73 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)cyclobutyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 63478402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).