1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane

C19H22F2N2 — CID 3761788

IUPAC1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1C(c1ccc(F)cc1F)N1CCCNCC1
InChIInChI=1S/C19H22F2N2/c1-14-5-2-3-6-16(14)19(23-11-4-9-22-10-12-23)17-8-7-15(20)13-18(17)21/h2-3,5-8,13,19,22H,4,9-12H2,1H3
InChIKeyMKUQMUZFXNDIQF-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.66
Rot. Bonds3

About 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane

1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3761788) has the molecular formula C19H22F2N2 and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
PubChem CID3761788
Molecular FormulaC19H22F2N2
Molecular Weight316.39 g/mol
Exact Mass316.18
IUPAC Name1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1C(c1ccc(F)cc1F)N1CCCNCC1
InChIInChI=1S/C19H22F2N2/c1-14-5-2-3-6-16(14)19(23-11-4-9-22-10-12-23)17-8-7-15(20)13-18(17)21/h2-3,5-8,13,19,22H,4,9-12H2,1H3
InChIKeyMKUQMUZFXNDIQF-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)-(2,4-dimethylphenyl)methyl]-1,4-diazepane
CID 5130926
1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4637236
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3330393
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3742611
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(2,4-difluorophenyl)-(4-methylphenyl)methyl]piperazine
CID 5211838
1-[(2,4-difluorophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3831284
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3814123
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077
1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 5106735

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane (CID 3761788) is 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane is Cc1ccccc1C(c1ccc(F)cc1F)N1CCCNCC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is MKUQMUZFXNDIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2/c1-14-5-2-3-6-16(14)19(23-11-4-9-22-10-12-23)17-8-7-15(20)13-18(17)21/h2-3,5-8,13,19,22H,4,9-12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 316.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3761788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).