[5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide

C11H9F3N4O — CID 21018277

IUPAC[5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide
SMILESN#CNC1=NCC(O)(C(F)(F)F)c2ccccc2N1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)10(19)5-16-9(17-6-15)18-8-4-2-1-3-7(8)10/h1-4,19H,5H2,(H2,16,17,18)
InChIKeyILZXUCVETOCEIP-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.29
Rot. Bonds

About [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide

[5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide (PubChem CID 21018277) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide.

Molecular Properties

Compound Name[5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide
PubChem CID21018277
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name[5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide
SMILESN#CNC1=NCC(O)(C(F)(F)F)c2ccccc2N1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)10(19)5-16-9(17-6-15)18-8-4-2-1-3-7(8)10/h1-4,19H,5H2,(H2,16,17,18)
InChIKeyILZXUCVETOCEIP-UHFFFAOYSA-N
XLogP1.29
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
CID 59948004
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CID 11658413
(2R,3aR)-2-hydroxy-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
CID 102205150
1-fluoro-9-(trifluoromethyl)fluoren-9-ol
CID 59492710
[2-(trifluoromethyl)phenyl]cyanamide
CID 12503114
9-hydroxy-9-(trifluoromethyl)fluorene-2-carbonitrile
CID 59493029
5-(trifluoromethyl)-7,8-dihydro-6H-quinolin-5-ol
CID 137333292
9,9'-spirobi[10H-acridine]
CID 11210173
2-phenyl-2-(trifluoromethyl)-1,3-dihydrobenzimidazole
CID 86257544
(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
CID 99779575
3-(2,6-difluorophenyl)-3-hydroxy-1H-indol-2-one
CID 83036180
3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol
CID 176705148

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide?
The IUPAC name of [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide (CID 21018277) is [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide.
What is the SMILES notation for [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide?
The canonical SMILES for [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide is N#CNC1=NCC(O)(C(F)(F)F)c2ccccc2N1.
What is the InChIKey of [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide?
The InChIKey is ILZXUCVETOCEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c12-11(13,14)10(19)5-16-9(17-6-15)18-8-4-2-1-3-7(8)10/h1-4,19H,5H2,(H2,16,17,18).
What are the key properties of [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide?
[5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide has a molecular weight of 270.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-yl]cyanamide is sourced from PubChem (CID 21018277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).