3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H21F3N2O — CID 79909367

IUPAC3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(CCCOCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C15H21F3N2O/c1-12-10-20(7-4-8-21-11-15(16,17)18)14-6-3-2-5-13(14)9-19-12/h2-3,5-6,12,19H,4,7-11H2,1H3
InChIKeyFDXCWOWOABUGSW-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.95
Rot. Bonds5

About 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79909367) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79909367
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(CCCOCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C15H21F3N2O/c1-12-10-20(7-4-8-21-11-15(16,17)18)14-6-3-2-5-13(14)9-19-12/h2-3,5-6,12,19H,4,7-11H2,1H3
InChIKeyFDXCWOWOABUGSW-UHFFFAOYSA-N
XLogP2.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 2771762
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CID 137657293
1-[2-(4-Methyl-1,4-diazepan-1-yl)phenyl]methanamine
CID 24229619
2-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4781379
N-[2-(azepan-1-yl)ethyl]-2-ethylaniline;hydrochloride
CID 137633012
4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 398707
2,3,4,5-Tetrahydro-1-methyl-1H-1,4-benzodiazepine
CID 21821952
8-Fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 21904830
7-Fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 25418469
1-(2-(Trifluoromethyl)phenyl)pyrrolidin-3-amine
CID 43315019
4,4-Dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
CID 90674277
3,4,4-Trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
CID 90674281

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79909367) is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(CCCOCC(F)(F)F)c2ccccc2CN1.
What is the InChIKey of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is FDXCWOWOABUGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-12-10-20(7-4-8-21-11-15(16,17)18)14-6-3-2-5-13(14)9-19-12/h2-3,5-6,12,19H,4,7-11H2,1H3.
What are the key properties of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 302.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79909367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).