1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane

C14H19F3N2 — CID 82667409

IUPAC1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane
SMILESCC1CNCCC(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C14H19F3N2/c1-11-9-18-8-7-13(14(15,16)17)19(11)10-12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3
InChIKeyUUDCBCDDMHVAFQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.80
Rot. Bonds2

About 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane

1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane (PubChem CID 82667409) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane
PubChem CID82667409
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane
SMILESCC1CNCCC(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C14H19F3N2/c1-11-9-18-8-7-13(14(15,16)17)19(11)10-12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3
InChIKeyUUDCBCDDMHVAFQ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane (CID 82667409) is 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane is CC1CNCCC(C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane?
The InChIKey is UUDCBCDDMHVAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-11-9-18-8-7-13(14(15,16)17)19(11)10-12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3.
What are the key properties of 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane?
1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane has a molecular weight of 272.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 82667409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).