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

C14H20ClFN2 — CID 107888718

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
SMILESCCC1CN(Cc2ccc(Cl)c(F)c2)CCCN1
InChIInChI=1S/C14H20ClFN2/c1-2-12-10-18(7-3-6-17-12)9-11-4-5-13(15)14(16)8-11/h4-5,8,12,17H,2-3,6-7,9-10H2,1H3
InChIKeyAOHZYLFQHHEQMG-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.05
Rot. Bonds3

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

1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane (PubChem CID 107888718) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
PubChem CID107888718
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
SMILESCCC1CN(Cc2ccc(Cl)c(F)c2)CCCN1
InChIInChI=1S/C14H20ClFN2/c1-2-12-10-18(7-3-6-17-12)9-11-4-5-13(15)14(16)8-11/h4-5,8,12,17H,2-3,6-7,9-10H2,1H3
InChIKeyAOHZYLFQHHEQMG-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane (CID 107888718) is 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane is CCC1CN(Cc2ccc(Cl)c(F)c2)CCCN1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane?
The InChIKey is AOHZYLFQHHEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-2-12-10-18(7-3-6-17-12)9-11-4-5-13(15)14(16)8-11/h4-5,8,12,17H,2-3,6-7,9-10H2,1H3.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane?
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane has a molecular weight of 270.78 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane is sourced from PubChem (CID 107888718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).