3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine

C16H13F3N2 — CID 163520117

IUPAC3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine
SMILESFC(F)(F)c1ccc(C2=NCc3ccccc3CN2)cc1
InChIInChI=1S/C16H13F3N2/c17-16(18,19)14-7-5-11(6-8-14)15-20-9-12-3-1-2-4-13(12)10-21-15/h1-8H,9-10H2,(H,20,21)
InChIKeyDKBUVZAISBXDJO-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.76
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine

3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine (PubChem CID 163520117) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine
PubChem CID163520117
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine
SMILESFC(F)(F)c1ccc(C2=NCc3ccccc3CN2)cc1
InChIInChI=1S/C16H13F3N2/c17-16(18,19)14-7-5-11(6-8-14)15-20-9-12-3-1-2-4-13(12)10-21-15/h1-8H,9-10H2,(H,20,21)
InChIKeyDKBUVZAISBXDJO-UHFFFAOYSA-N
XLogP3.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365866
7-[4-(trifluoromethyl)phenyl]-2,3-dihydroisoindol-1-one
CID 15315314
2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 15486309
1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one
CID 12000846
3-[4-(trifluoromethyl)phenyl]-1H-indene
CID 90234386
2-[4-(trifluoromethyl)phenyl]-1H-indene;zirconium
CID 174374188
6-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidine
CID 141185370
1,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran
CID 11961545
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole
CID 65046308
3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
CID 69179510
5-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162534743
10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine
CID 46223646

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine (CID 163520117) is 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine is FC(F)(F)c1ccc(C2=NCc3ccccc3CN2)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine?
The InChIKey is DKBUVZAISBXDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c17-16(18,19)14-7-5-11(6-8-14)15-20-9-12-3-1-2-4-13(12)10-21-15/h1-8H,9-10H2,(H,20,21).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine?
3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine has a molecular weight of 290.29 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-2,4-benzodiazepine is sourced from PubChem (CID 163520117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).