tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C21H22BrF3N2O2 — CID 118266948

IUPACtert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2C1
InChIInChI=1S/C21H22BrF3N2O2/c1-20(2,3)29-19(28)26-10-11-27(18-9-6-16(22)12-14(18)13-26)17-7-4-15(5-8-17)21(23,24)25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyRWTQXYWOKLLEDA-UHFFFAOYSA-N
MW471.32 g/mol
LogP6.36
Rot. Bonds1

About tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 118266948) has the molecular formula C21H22BrF3N2O2 and a molecular weight of 471.32 g/mol. Its IUPAC name is tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID118266948
Molecular FormulaC21H22BrF3N2O2
Molecular Weight471.32 g/mol
Exact Mass470.08
IUPAC Nametert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2C1
InChIInChI=1S/C21H22BrF3N2O2/c1-20(2,3)29-19(28)26-10-11-27(18-9-6-16(22)12-14(18)13-26)17-7-4-15(5-8-17)21(23,24)25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyRWTQXYWOKLLEDA-UHFFFAOYSA-N
XLogP6.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 118267013
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91418643
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91026748
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 118266948) is tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2C1.
What is the InChIKey of tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is RWTQXYWOKLLEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2O2/c1-20(2,3)29-19(28)26-10-11-27(18-9-6-16(22)12-14(18)13-26)17-7-4-15(5-8-17)21(23,24)25/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 471.32 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 118266948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).