(4-cyano-3-hydroxyphenyl)-trifluoroboranuide

C7H4BF3NO- — CID 165488033

IUPAC(4-cyano-3-hydroxyphenyl)-trifluoroboranuide
SMILESN#Cc1ccc([B-](F)(F)F)cc1O
InChIInChI=1S/C7H4BF3NO/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3,13H/q-1
InChIKeyHKQPNYJBVDUQOC-UHFFFAOYSA-N
MW185.92 g/mol
LogP1.32
Rot. Bonds1

About (4-cyano-3-hydroxyphenyl)-trifluoroboranuide

(4-cyano-3-hydroxyphenyl)-trifluoroboranuide (PubChem CID 165488033) has the molecular formula C7H4BF3NO- and a molecular weight of 185.92 g/mol. Its IUPAC name is (4-cyano-3-hydroxyphenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(4-cyano-3-hydroxyphenyl)-trifluoroboranuide
PubChem CID165488033
Molecular FormulaC7H4BF3NO-
Molecular Weight185.92 g/mol
Exact Mass186.03
IUPAC Name(4-cyano-3-hydroxyphenyl)-trifluoroboranuide
SMILESN#Cc1ccc([B-](F)(F)F)cc1O
InChIInChI=1S/C7H4BF3NO/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3,13H/q-1
InChIKeyHKQPNYJBVDUQOC-UHFFFAOYSA-N
XLogP1.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.92
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxybenzonitrile
CID 3017520
2-hydroxy-4-phenylbenzonitrile
CID 23148964
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435
potassium (4-chloro-3-hydroxyphenyl)-trifluoroboranuide
CID 166000242
2-hydroxy-4-prop-1-en-2-ylbenzonitrile
CID 177195315
4-(4-cyanophenyl)-2-hydroxybenzonitrile
CID 53219846
2-hydroxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 53220126
4-(2,4-difluorophenyl)-2-hydroxybenzonitrile
CID 53219935
2-hydroxy-4-(2-phenylethenyl)benzonitrile
CID 90919565
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
5-(4-cyano-3-hydroxyphenyl)benzene-1,3-dicarboxylic acid
CID 53220200
2-chloro-5-(4-cyano-3-hydroxyphenyl)benzamide
CID 53220170

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-hydroxyphenyl)-trifluoroboranuide?
The IUPAC name of (4-cyano-3-hydroxyphenyl)-trifluoroboranuide (CID 165488033) is (4-cyano-3-hydroxyphenyl)-trifluoroboranuide.
What is the SMILES notation for (4-cyano-3-hydroxyphenyl)-trifluoroboranuide?
The canonical SMILES for (4-cyano-3-hydroxyphenyl)-trifluoroboranuide is N#Cc1ccc([B-](F)(F)F)cc1O.
What is the InChIKey of (4-cyano-3-hydroxyphenyl)-trifluoroboranuide?
The InChIKey is HKQPNYJBVDUQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BF3NO/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3,13H/q-1.
What are the key properties of (4-cyano-3-hydroxyphenyl)-trifluoroboranuide?
(4-cyano-3-hydroxyphenyl)-trifluoroboranuide has a molecular weight of 185.92 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-hydroxyphenyl)-trifluoroboranuide is sourced from PubChem (CID 165488033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).