3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C14H17F3N2O — CID 83218544

IUPAC3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC(C)CC1CNc2cc(C(F)(F)F)ccc2C(=O)N1
InChIInChI=1S/C14H17F3N2O/c1-8(2)5-10-7-18-12-6-9(14(15,16)17)3-4-11(12)13(20)19-10/h3-4,6,8,10,18H,5,7H2,1-2H3,(H,19,20)
InChIKeyQWPGIBBXGMNEFW-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.28
Rot. Bonds2

About 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 83218544) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID83218544
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC(C)CC1CNc2cc(C(F)(F)F)ccc2C(=O)N1
InChIInChI=1S/C14H17F3N2O/c1-8(2)5-10-7-18-12-6-9(14(15,16)17)3-4-11(12)13(20)19-10/h3-4,6,8,10,18H,5,7H2,1-2H3,(H,19,20)
InChIKeyQWPGIBBXGMNEFW-UHFFFAOYSA-N
XLogP3.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 83218544) is 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is CC(C)CC1CNc2cc(C(F)(F)F)ccc2C(=O)N1.
What is the InChIKey of 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is QWPGIBBXGMNEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-8(2)5-10-7-18-12-6-9(14(15,16)17)3-4-11(12)13(20)19-10/h3-4,6,8,10,18H,5,7H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 286.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 83218544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).