1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane

C17H24ClFN2 — CID 64943824

IUPAC1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane
SMILESFc1cc(Cl)ccc1N1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C17H24ClFN2/c18-14-7-8-17(15(19)11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2
InChIKeyAAVIJKHHGNKHIY-UHFFFAOYSA-N
MW310.84 g/mol
LogP4.23
Rot. Bonds2

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

1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane (PubChem CID 64943824) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane
PubChem CID64943824
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane
SMILESFc1cc(Cl)ccc1N1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C17H24ClFN2/c18-14-7-8-17(15(19)11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2
InChIKeyAAVIJKHHGNKHIY-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
CID 107639977
3-cyclohexyl-1-(2-fluoro-4-methylphenyl)piperazine
CID 64925423
3-cyclopropyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64943298
1-(2-bromo-5-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 107640057
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 104781748
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
CID 64943616
3-cyclohexyl-1-(2,3-difluorophenyl)piperazine
CID 64924730
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
CID 83081680
3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane
CID 64944097
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chlorobenzonitrile
CID 102683821
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
CID 64945264
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane (CID 64943824) is 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane is Fc1cc(Cl)ccc1N1CCCNC(C2CCCCC2)C1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
The InChIKey is AAVIJKHHGNKHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c18-14-7-8-17(15(19)11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane?
1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane has a molecular weight of 310.84 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane is sourced from PubChem (CID 64943824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).