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

C13H18BrFN2 — CID 64859199

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1CN(Cc2ccc(F)c(Br)c2)CCCN1
InChIInChI=1S/C13H18BrFN2/c1-10-8-17(6-2-5-16-10)9-11-3-4-13(15)12(14)7-11/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyVPXRFFDYCBQUHM-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.77
Rot. Bonds2

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

1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 64859199) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID64859199
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1CN(Cc2ccc(F)c(Br)c2)CCCN1
InChIInChI=1S/C13H18BrFN2/c1-10-8-17(6-2-5-16-10)9-11-3-4-13(15)12(14)7-11/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyVPXRFFDYCBQUHM-UHFFFAOYSA-N
XLogP2.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261
1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64869282
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859026
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
CID 65491766
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 80505562
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane (CID 64859199) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane is CC1CN(Cc2ccc(F)c(Br)c2)CCCN1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is VPXRFFDYCBQUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-10-8-17(6-2-5-16-10)9-11-3-4-13(15)12(14)7-11/h3-4,7,10,16H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane?
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 301.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 64859199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).