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

C17H25F3N2 — CID 4210350

IUPAC1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane
SMILESCCCCC(c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C17H25F3N2/c1-2-3-8-16(22-11-5-9-21-10-12-22)14-6-4-7-15(13-14)17(18,19)20/h4,6-7,13,16,21H,2-3,5,8-12H2,1H3
InChIKeyOFGHCTCELOBGNF-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.23
Rot. Bonds5

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

1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane (PubChem CID 4210350) has the molecular formula C17H25F3N2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane
PubChem CID4210350
Molecular FormulaC17H25F3N2
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC Name1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane
SMILESCCCCC(c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C17H25F3N2/c1-2-3-8-16(22-11-5-9-21-10-12-22)14-6-4-7-15(13-14)17(18,19)20/h4,6-7,13,16,21H,2-3,5,8-12H2,1H3
InChIKeyOFGHCTCELOBGNF-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 171173689
1-[(1S)-1-[4-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171162894
1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171291312
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077
1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
1-[(1R)-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171291315
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309701
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
1-[(1R)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176427
1-[(1S)-1-(3-chlorophenyl)pentyl]piperazine;dihydrochloride
CID 171308680
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171169221

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane?
The IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane (CID 4210350) is 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane?
The canonical SMILES for 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane is CCCCC(c1cccc(C(F)(F)F)c1)N1CCCNCC1.
What is the InChIKey of 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane?
The InChIKey is OFGHCTCELOBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-2-3-8-16(22-11-5-9-21-10-12-22)14-6-4-7-15(13-14)17(18,19)20/h4,6-7,13,16,21H,2-3,5,8-12H2,1H3.
What are the key properties of 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane?
1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane has a molecular weight of 314.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane is sourced from PubChem (CID 4210350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).