1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane

C12H16ClFN2 — CID 82293523

IUPAC1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2/c1-9-4-5-15-6-7-16(9)10-2-3-12(14)11(13)8-10/h2-3,8-9,15H,4-7H2,1H3
InChIKeyKZNFGHKJJPWYIP-UHFFFAOYSA-N
MW242.72 g/mol
LogP2.67
Rot. Bonds1

About 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane

1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane (PubChem CID 82293523) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane
PubChem CID82293523
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2/c1-9-4-5-15-6-7-16(9)10-2-3-12(14)11(13)8-10/h2-3,8-9,15H,4-7H2,1H3
InChIKeyKZNFGHKJJPWYIP-UHFFFAOYSA-N
XLogP2.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2-ethenylpiperazine
CID 11593913
1-(3-chloro-4-methylphenyl)-2-methylpiperazine
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(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
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1-(4-bromo-3-chlorophenyl)-2-methylpiperazine
CID 107617353
1-(3-chloro-4-fluorophenyl)-2,3-dimethylpiperidin-4-amine
CID 79398158
(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride
CID 159697399
(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine
CID 96908124
2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
CID 76853894
2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
CID 156712040
1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 107888732
1-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 91070786
1-(4-chlorophenyl)-2-methylpyrrolidine
CID 67847913

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane (CID 82293523) is 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane is CC1CCNCCN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane?
The InChIKey is KZNFGHKJJPWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-9-4-5-15-6-7-16(9)10-2-3-12(14)11(13)8-10/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane?
1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane has a molecular weight of 242.72 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 82293523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).