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

C18H19Cl2FN2 — CID 3770388

IUPAC1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C18H19Cl2FN2/c19-16-6-5-14(12-17(16)20)18(13-3-1-4-15(21)11-13)23-9-2-7-22-8-10-23/h1,3-6,11-12,18,22H,2,7-10H2
InChIKeyUESOWKREMRZARE-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.52
Rot. Bonds3

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

1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 3770388) has the molecular formula C18H19Cl2FN2 and a molecular weight of 353.27 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
PubChem CID3770388
Molecular FormulaC18H19Cl2FN2
Molecular Weight353.27 g/mol
Exact Mass352.09
IUPAC Name1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C18H19Cl2FN2/c19-16-6-5-14(12-17(16)20)18(13-3-1-4-15(21)11-13)23-9-2-7-22-8-10-23/h1,3-6,11-12,18,22H,2,7-10H2
InChIKeyUESOWKREMRZARE-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3732613
1-[(3-fluorophenyl)-(4-methylphenyl)methyl]piperazine
CID 3971092
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(S)-(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 92754518
1-[(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 3614145

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane (CID 3770388) is 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane is Fc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is UESOWKREMRZARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2/c19-16-6-5-14(12-17(16)20)18(13-3-1-4-15(21)11-13)23-9-2-7-22-8-10-23/h1,3-6,11-12,18,22H,2,7-10H2.
What are the key properties of 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 353.27 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3770388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).