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

C14H19F3N2 — CID 120834258

IUPAC1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCc1cc(C(F)(F)F)ccc1CN1CCCNCC1
InChIInChI=1S/C14H19F3N2/c1-11-9-13(14(15,16)17)4-3-12(11)10-19-7-2-5-18-6-8-19/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyGTDLPJIGIGWWER-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.81
Rot. Bonds2

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

1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 120834258) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID120834258
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCc1cc(C(F)(F)F)ccc1CN1CCCNCC1
InChIInChI=1S/C14H19F3N2/c1-11-9-13(14(15,16)17)4-3-12(11)10-19-7-2-5-18-6-8-19/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyGTDLPJIGIGWWER-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-1-[2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methanamine
CID 142156536
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
4-fluoro-4-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 138699848
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 120834769
3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120842020
1-methyl-3-(piperazin-1-ylmethyl)-6-(trifluoromethyl)indole
CID 117196130
[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;hydrochloride
CID 120834617
5-[2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]pyrimidine
CID 135331999
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
1-[[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]methyl]piperazine
CID 117389294

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 120834258) is 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is Cc1cc(C(F)(F)F)ccc1CN1CCCNCC1.
What is the InChIKey of 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is GTDLPJIGIGWWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-11-9-13(14(15,16)17)4-3-12(11)10-19-7-2-5-18-6-8-19/h3-4,9,18H,2,5-8,10H2,1H3.
What are the key properties of 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 272.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 120834258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).