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

C16H24ClFN2 — CID 64870113

IUPAC3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2ccc(F)cc2Cl)CCCN1
InChIInChI=1S/C16H24ClFN2/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
InChIKeyLGEWWPURCZAVRT-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.69
Rot. Bonds2

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

3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 64870113) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID64870113
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2ccc(F)cc2Cl)CCCN1
InChIInChI=1S/C16H24ClFN2/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
InChIKeyLGEWWPURCZAVRT-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-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

1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64869722
3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine
CID 106870295
3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
CID 83081602
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-2-ylpiperidine
CID 63259218
1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107617304
1-[1-[(2-chloro-4-fluorophenyl)methyl]azetidin-3-yl]piperazine
CID 66195617
4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
CID 114682230
(2R)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119884047
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpiperidine
CID 22197972
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane (CID 64870113) is 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane is CC(C)(C)C1CN(Cc2ccc(F)cc2Cl)CCCN1.
What is the InChIKey of 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is LGEWWPURCZAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/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 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane?
3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 298.83 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64870113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).