3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C16H23F3N2 — CID 64872070

IUPAC3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCCCC1CN(Cc2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C16H23F3N2/c1-2-4-15-12-21(10-3-9-20-15)11-13-5-7-14(8-6-13)16(17,18)19/h5-8,15,20H,2-4,9-12H2,1H3
InChIKeyZWGSAIKKYBBCAW-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.67
Rot. Bonds4

About 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 64872070) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID64872070
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCCCC1CN(Cc2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C16H23F3N2/c1-2-4-15-12-21(10-3-9-20-15)11-13-5-7-14(8-6-13)16(17,18)19/h5-8,15,20H,2-4,9-12H2,1H3
InChIKeyZWGSAIKKYBBCAW-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-propyl-1-[[4-(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-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904
1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane
CID 116790823
1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
CID 64950183
ethane;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 177060331
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
3-(difluoromethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 175156494
3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
CID 64869300
1,3-dipropyl-1,4-diazepane
CID 64870092
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64871078
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
CID 107888718
3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080885

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 64872070) is 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is CCCC1CN(Cc2ccc(C(F)(F)F)cc2)CCCN1.
What is the InChIKey of 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is ZWGSAIKKYBBCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-2-4-15-12-21(10-3-9-20-15)11-13-5-7-14(8-6-13)16(17,18)19/h5-8,15,20H,2-4,9-12H2,1H3.
What are the key properties of 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 300.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 64872070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).