4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane

C14H19ClFN — CID 106871135

IUPAC4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane
SMILESCc1ccc(CC2(F)CCCNCC2)c(Cl)c1
InChIInChI=1S/C14H19ClFN/c1-11-3-4-12(13(15)9-11)10-14(16)5-2-7-17-8-6-14/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyUDHJTYLTXYJHBY-UHFFFAOYSA-N
MW255.76 g/mol
LogP3.67
Rot. Bonds2

About 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane

4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane (PubChem CID 106871135) has the molecular formula C14H19ClFN and a molecular weight of 255.76 g/mol. Its IUPAC name is 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane
PubChem CID106871135
Molecular FormulaC14H19ClFN
Molecular Weight255.76 g/mol
Exact Mass255.12
IUPAC Name4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane
SMILESCc1ccc(CC2(F)CCCNCC2)c(Cl)c1
InChIInChI=1S/C14H19ClFN/c1-11-3-4-12(13(15)9-11)10-14(16)5-2-7-17-8-6-14/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyUDHJTYLTXYJHBY-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane 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 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane (CID 106871135) is 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane is Cc1ccc(CC2(F)CCCNCC2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane?
The InChIKey is UDHJTYLTXYJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN/c1-11-3-4-12(13(15)9-11)10-14(16)5-2-7-17-8-6-14/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane?
4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane has a molecular weight of 255.76 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-methylphenyl)methyl]-4-fluoroazepane is sourced from PubChem (CID 106871135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).