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

C13H18ClFN2 — CID 107888732

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2/c1-10-4-5-16-6-7-17(10)9-11-2-3-12(14)13(15)8-11/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyVGKSOQYCBYEFOK-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.66
Rot. Bonds2

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

1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane (PubChem CID 107888732) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane
PubChem CID107888732
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2/c1-10-4-5-16-6-7-17(10)9-11-2-3-12(14)13(15)8-11/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyVGKSOQYCBYEFOK-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64869395
1-benzyl-7-methyl-1,4-diazepane
CID 56828058
1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclohexylpiperazine
CID 107888446
1-[(3,5-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870777
1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64869799
(2S)-1-[(3-chloro-4-methylphenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839112
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
1-[(4-chloro-3-fluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256226
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311652
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
1-[(3-chloro-4-fluorophenyl)methyl]-2-cyclopropylpiperazine
CID 103041760

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane (CID 107888732) is 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane is CC1CCNCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is VGKSOQYCBYEFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-10-4-5-16-6-7-17(10)9-11-2-3-12(14)13(15)8-11/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 256.75 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 107888732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).