1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane

C14H19Cl2FN2 — CID 63387643

IUPAC1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(Cl)c1CN1CCCN(CCCl)CC1
InChIInChI=1S/C14H19Cl2FN2/c15-5-8-18-6-2-7-19(10-9-18)11-12-13(16)3-1-4-14(12)17/h1,3-4H,2,5-11H2
InChIKeyAIEQPMUAPLYJNS-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.23
Rot. Bonds4

About 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 63387643) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
PubChem CID63387643
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(Cl)c1CN1CCCN(CCCl)CC1
InChIInChI=1S/C14H19Cl2FN2/c15-5-8-18-6-2-7-19(10-9-18)11-12-13(16)3-1-4-14(12)17/h1,3-4H,2,5-11H2
InChIKeyAIEQPMUAPLYJNS-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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Related Compounds

1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 171701588
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 103041322
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
1-[(2-bromo-6-fluorophenyl)methyl]pyrrolidine
CID 70699630
1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane (CID 63387643) is 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane is Fc1cccc(Cl)c1CN1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is AIEQPMUAPLYJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2/c15-5-8-18-6-2-7-19(10-9-18)11-12-13(16)3-1-4-14(12)17/h1,3-4H,2,5-11H2.
What are the key properties of 1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 63387643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).