1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane

C14H19Cl2FN2 — CID 103041322

IUPAC1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCN(CCCl)CC2)cc1Cl
InChIInChI=1S/C14H19Cl2FN2/c15-4-7-18-5-1-6-19(9-8-18)11-12-2-3-14(17)13(16)10-12/h2-3,10H,1,4-9,11H2
InChIKeyAWOVLHPIEAASKW-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.23
Rot. Bonds4

About 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 103041322) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID103041322
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCN(CCCl)CC2)cc1Cl
InChIInChI=1S/C14H19Cl2FN2/c15-4-7-18-5-1-6-19(9-8-18)11-12-2-3-14(17)13(16)10-12/h2-3,10H,1,4-9,11H2
InChIKeyAWOVLHPIEAASKW-UHFFFAOYSA-N
XLogP3.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane (CID 103041322) is 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane is Fc1ccc(CN2CCCN(CCCl)CC2)cc1Cl.
What is the InChIKey of 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is AWOVLHPIEAASKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2/c15-4-7-18-5-1-6-19(9-8-18)11-12-2-3-14(17)13(16)10-12/h2-3,10H,1,4-9,11H2.
What are the key properties of 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 305.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 103041322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).