1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane

C16H24BrFN2 — CID 64869282

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(Cc2ccc(F)c(Br)c2)CCCN1
InChIInChI=1S/C16H24BrFN2/c1-12(2)8-14-11-20(7-3-6-19-14)10-13-4-5-16(18)15(17)9-13/h4-5,9,12,14,19H,3,6-8,10-11H2,1-2H3
InChIKeyRZMOJYSTMRDXLR-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.80
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane

1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64869282) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64869282
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(Cc2ccc(F)c(Br)c2)CCCN1
InChIInChI=1S/C16H24BrFN2/c1-12(2)8-14-11-20(7-3-6-19-14)10-13-4-5-16(18)15(17)9-13/h4-5,9,12,14,19H,3,6-8,10-11H2,1-2H3
InChIKeyRZMOJYSTMRDXLR-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859199
1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64857464
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
CID 107888718
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904
1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942508
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-[(2-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine
CID 64834033
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane (CID 64869282) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(Cc2ccc(F)c(Br)c2)CCCN1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is RZMOJYSTMRDXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-12(2)8-14-11-20(7-3-6-19-14)10-13-4-5-16(18)15(17)9-13/h4-5,9,12,14,19H,3,6-8,10-11H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 343.28 g/mol, XLogP of 3.80, 4 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-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64869282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).