1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane

C15H21F3N2 — CID 3580285

IUPAC1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
SMILESCCC(c1ccccc1C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C15H21F3N2/c1-2-14(20-10-5-8-19-9-11-20)12-6-3-4-7-13(12)15(16,17)18/h3-4,6-7,14,19H,2,5,8-11H2,1H3
InChIKeyDRAHBHPJBFZTQI-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.45
Rot. Bonds3

About 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane

1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane (PubChem CID 3580285) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
PubChem CID3580285
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
SMILESCCC(c1ccccc1C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C15H21F3N2/c1-2-14(20-10-5-8-19-9-11-20)12-6-3-4-7-13(12)15(16,17)18/h3-4,6-7,14,19H,2,5,8-11H2,1H3
InChIKeyDRAHBHPJBFZTQI-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171181940
1-[(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171170492
(2S)-2-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 171173695
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199
1-[(1S)-4-methyl-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171310211
1-[(1S)-2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165085
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279886
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171173694
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
1-[(1R)-1-(2-methylphenyl)propyl]piperazine
CID 92754595
1-[(1R)-1-(2-chlorophenyl)propyl]piperazine
CID 92754288
1-[(1S)-2,2-difluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171291204

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane?
The IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane (CID 3580285) is 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane?
The canonical SMILES for 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane is CCC(c1ccccc1C(F)(F)F)N1CCCNCC1.
What is the InChIKey of 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane?
The InChIKey is DRAHBHPJBFZTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-2-14(20-10-5-8-19-9-11-20)12-6-3-4-7-13(12)15(16,17)18/h3-4,6-7,14,19H,2,5,8-11H2,1H3.
What are the key properties of 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane?
1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane has a molecular weight of 286.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane is sourced from PubChem (CID 3580285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).