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

C16H24BrFN2 — CID 64869722

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2ccc(F)cc2Br)CCCN1
InChIInChI=1S/C16H24BrFN2/c1-16(2,3)15-11-20(8-4-7-19-15)10-12-5-6-13(18)9-14(12)17/h5-6,9,15,19H,4,7-8,10-11H2,1-3H3
InChIKeyIUWYFWMJZRLVMA-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.80
Rot. Bonds2

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

1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane (PubChem CID 64869722) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
PubChem CID64869722
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2ccc(F)cc2Br)CCCN1
InChIInChI=1S/C16H24BrFN2/c1-16(2,3)15-11-20(8-4-7-19-15)10-12-5-6-13(18)9-14(12)17/h5-6,9,15,19H,4,7-8,10-11H2,1-3H3
InChIKeyIUWYFWMJZRLVMA-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

Analyze 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 64870113
1-[(2-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-methylpiperazine
CID 64843561
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107640121
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870509
1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107617304
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 103898107

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane (CID 64869722) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane is CC(C)(C)C1CN(Cc2ccc(F)cc2Br)CCCN1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane?
The InChIKey is IUWYFWMJZRLVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-16(2,3)15-11-20(8-4-7-19-15)10-12-5-6-13(18)9-14(12)17/h5-6,9,15,19H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane?
1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane has a molecular weight of 343.28 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane is sourced from PubChem (CID 64869722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).