1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane

C13H19FN2 — CID 170641393

IUPAC1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane
SMILESCC1CN(C)CCN(c2cccc(F)c2)C1
InChIInChI=1S/C13H19FN2/c1-11-9-15(2)6-7-16(10-11)13-5-3-4-12(14)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyFELPVHWLQCWCJI-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.21
Rot. Bonds1

About 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane

1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane (PubChem CID 170641393) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane
PubChem CID170641393
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane
SMILESCC1CN(C)CCN(c2cccc(F)c2)C1
InChIInChI=1S/C13H19FN2/c1-11-9-15(2)6-7-16(10-11)13-5-3-4-12(14)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyFELPVHWLQCWCJI-UHFFFAOYSA-N
XLogP2.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-Fluoro-4-(4-methylpiperazin-1-yl)aniline
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Dimethylphenylpiperazinium
CID 1316
1-Phenyl-4-propylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane?
The IUPAC name of 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane (CID 170641393) is 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane is CC1CN(C)CCN(c2cccc(F)c2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane?
The InChIKey is FELPVHWLQCWCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-11-9-15(2)6-7-16(10-11)13-5-3-4-12(14)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane?
1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane has a molecular weight of 222.31 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4,6-dimethyl-1,4-diazepane is sourced from PubChem (CID 170641393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).