3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine

C14H19F3N2 — CID 79909371

IUPAC3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C14H19F3N2/c1-13(2)10-19(8-7-14(15,16)17)12-6-4-3-5-11(12)9-18-13/h3-6,18H,7-10H2,1-2H3
InChIKeyWICPPELQFOPWNJ-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.33
Rot. Bonds2

About 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79909371) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79909371
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C14H19F3N2/c1-13(2)10-19(8-7-14(15,16)17)12-6-4-3-5-11(12)9-18-13/h3-6,18H,7-10H2,1-2H3
InChIKeyWICPPELQFOPWNJ-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 79909371) is 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine is CC1(C)CN(CCC(F)(F)F)c2ccccc2CN1.
What is the InChIKey of 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is WICPPELQFOPWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-13(2)10-19(8-7-14(15,16)17)12-6-4-3-5-11(12)9-18-13/h3-6,18H,7-10H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 272.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79909371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).