3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline

C16H14Cl2FN — CID 107572890

IUPAC3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline
SMILESFc1c(Cl)cc(NC(c2ccccc2)C2CC2)cc1Cl
InChIInChI=1S/C16H14Cl2FN/c17-13-8-12(9-14(18)15(13)19)20-16(11-6-7-11)10-4-2-1-3-5-10/h1-5,8-9,11,16,20H,6-7H2
InChIKeyUJCUWYVJGGPJGV-UHFFFAOYSA-N
MW310.20 g/mol
LogP5.70
Rot. Bonds4

About 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline

3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline (PubChem CID 107572890) has the molecular formula C16H14Cl2FN and a molecular weight of 310.20 g/mol. Its IUPAC name is 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline
PubChem CID107572890
Molecular FormulaC16H14Cl2FN
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline
SMILESFc1c(Cl)cc(NC(c2ccccc2)C2CC2)cc1Cl
InChIInChI=1S/C16H14Cl2FN/c17-13-8-12(9-14(18)15(13)19)20-16(11-6-7-11)10-4-2-1-3-5-10/h1-5,8-9,11,16,20H,6-7H2
InChIKeyUJCUWYVJGGPJGV-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.20
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline 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 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline (CID 107572890) is 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline is Fc1c(Cl)cc(NC(c2ccccc2)C2CC2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline?
The InChIKey is UJCUWYVJGGPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN/c17-13-8-12(9-14(18)15(13)19)20-16(11-6-7-11)10-4-2-1-3-5-10/h1-5,8-9,11,16,20H,6-7H2.
What are the key properties of 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline?
3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline has a molecular weight of 310.20 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107572890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).