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

C14H19F3N2 — CID 762910

IUPAC1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2/c1-18-7-4-8-19(10-9-18)11-12-5-2-3-6-13(12)14(15,16)17/h2-3,5-6H,4,7-11H2,1H3
InChIKeyMZOJPALXLAQJGI-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.84
Rot. Bonds2

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

1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 762910) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID762910
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2/c1-18-7-4-8-19(10-9-18)11-12-5-2-3-6-13(12)14(15,16)17/h2-3,5-6H,4,7-11H2,1H3
InChIKeyMZOJPALXLAQJGI-UHFFFAOYSA-N
XLogP2.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

{4-[(4-Methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
CID 18525875
(2R)-1-benzyl-4-butyl-2-methyl-1,4-diazepane
CID 137636696
(2S)-1-benzyl-4-butyl-2-methyl-1,4-diazepane
CID 137641951
1-[4-(Trifluoromethyl)benzyl]azepane
CID 792578
6,7-Dihydro-6-methyl-5H-dibenz(c,e)azepine
CID 118793
1-(4-Fluorobenzyl)-1,4-diazepane
CID 2774433
1-Benzyl-4-(2-trifluoromethyl-benzyl)-piperazine
CID 765205
1-(2,4-Difluorobenzyl)azepane
CID 791424
Diethyl-[2-(4-methyl-piperazin-1-yl)-2-(2-trifluoromethyl-phenyl)-ethyl]-amine
CID 44404564
(2R)-1,2-dibenzyl-4-methyl-1,4-diazepane
CID 137634062
(2S)-1,2-dibenzyl-4-methyl-1,4-diazepane
CID 137634288
1-[(2,4-Dimethylphenyl)methyl]-4-methyl-1,4-diazepane
CID 765577

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 762910) is 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is CN1CCCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is MZOJPALXLAQJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-18-7-4-8-19(10-9-18)11-12-5-2-3-6-13(12)14(15,16)17/h2-3,5-6H,4,7-11H2,1H3.
What are the key properties of 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 272.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 762910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).