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

C18H20ClFN2 — CID 4296958

IUPAC1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(C(c2cccc(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C18H20ClFN2/c19-16-6-1-4-14(12-16)18(15-5-2-7-17(20)13-15)22-10-3-8-21-9-11-22/h1-2,4-7,12-13,18,21H,3,8-11H2
InChIKeyKYPRTNHFMJKSPP-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.86
Rot. Bonds3

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

1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 4296958) has the molecular formula C18H20ClFN2 and a molecular weight of 318.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
PubChem CID4296958
Molecular FormulaC18H20ClFN2
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(C(c2cccc(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C18H20ClFN2/c19-16-6-1-4-14(12-16)18(15-5-2-7-17(20)13-15)22-10-3-8-21-9-11-22/h1-2,4-7,12-13,18,21H,3,8-11H2
InChIKeyKYPRTNHFMJKSPP-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[(3-fluorophenyl)-(4-methylphenyl)methyl]piperazine
CID 3971092
6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 5238042
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496
1-[(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 3614145

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane (CID 4296958) is 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane is Fc1cccc(C(c2cccc(Cl)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is KYPRTNHFMJKSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2/c19-16-6-1-4-14(12-16)18(15-5-2-7-17(20)13-15)22-10-3-8-21-9-11-22/h1-2,4-7,12-13,18,21H,3,8-11H2.
What are the key properties of 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane?
1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 318.82 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4296958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).