1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane

C12H16ClFN2 — CID 107531575

IUPAC1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
SMILESCC1CN(c2cc(F)ccc2Cl)CCCN1
InChIInChI=1S/C12H16ClFN2/c1-9-8-16(6-2-5-15-9)12-7-10(14)3-4-11(12)13/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyHAOGBFJMDZBHSE-UHFFFAOYSA-N
MW242.72 g/mol
LogP2.67
Rot. Bonds1

About 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane

1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane (PubChem CID 107531575) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
PubChem CID107531575
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
SMILESCC1CN(c2cc(F)ccc2Cl)CCCN1
InChIInChI=1S/C12H16ClFN2/c1-9-8-16(6-2-5-15-9)12-7-10(14)3-4-11(12)13/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyHAOGBFJMDZBHSE-UHFFFAOYSA-N
XLogP2.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane (CID 107531575) is 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane is CC1CN(c2cc(F)ccc2Cl)CCCN1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane?
The InChIKey is HAOGBFJMDZBHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-9-8-16(6-2-5-15-9)12-7-10(14)3-4-11(12)13/h3-4,7,9,15H,2,5-6,8H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane?
1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane has a molecular weight of 242.72 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 107531575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).