3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C16H23F3N2 — CID 64857823

IUPAC3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCC(C)C1CN(Cc2cccc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C16H23F3N2/c1-12(2)15-11-21(8-4-7-20-15)10-13-5-3-6-14(9-13)16(17,18)19/h3,5-6,9,12,15,20H,4,7-8,10-11H2,1-2H3
InChIKeyJQIAMJROSDQXOX-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.53
Rot. Bonds3

About 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 64857823) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID64857823
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCC(C)C1CN(Cc2cccc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C16H23F3N2/c1-12(2)15-11-21(8-4-7-20-15)10-13-5-3-6-14(9-13)16(17,18)19/h3,5-6,9,12,15,20H,4,7-8,10-11H2,1-2H3
InChIKeyJQIAMJROSDQXOX-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]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-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858598
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64954315
3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64856484

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 64857823) is 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is CC(C)C1CN(Cc2cccc(C(F)(F)F)c2)CCCN1.
What is the InChIKey of 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is JQIAMJROSDQXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12(2)15-11-21(8-4-7-20-15)10-13-5-3-6-14(9-13)16(17,18)19/h3,5-6,9,12,15,20H,4,7-8,10-11H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 300.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 64857823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).