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

C13H19FN2 — CID 64869395

IUPAC1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1Cc1ccc(F)cc1
InChIInChI=1S/C13H19FN2/c1-11-6-7-15-8-9-16(11)10-12-2-4-13(14)5-3-12/h2-5,11,15H,6-10H2,1H3
InChIKeyCCDGZKINIHVQSJ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.01
Rot. Bonds2

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

1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane (PubChem CID 64869395) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane
PubChem CID64869395
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1Cc1ccc(F)cc1
InChIInChI=1S/C13H19FN2/c1-11-6-7-15-8-9-16(11)10-12-2-4-13(14)5-3-12/h2-5,11,15H,6-10H2,1H3
InChIKeyCCDGZKINIHVQSJ-UHFFFAOYSA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-7-methyl-1,4-diazepane
CID 56828058
1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 107888732
1-[(3,5-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870777
2-cyclopropyl-1-[(4-fluorophenyl)methyl]piperazine
CID 64833163
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
CID 120839321
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
CID 120837087
1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64869799
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916408
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
1-[(4-fluorophenyl)methyl]-4-piperidin-4-ylpiperidine;dihydrochloride
CID 167312057
(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane (CID 64869395) is 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane is CC1CCNCCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is CCDGZKINIHVQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-11-6-7-15-8-9-16(11)10-12-2-4-13(14)5-3-12/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 222.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 64869395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).