4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile

C8H5F3N2O — CID 59235207

IUPAC4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NO)cc1C(F)(F)F
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)7-3-6(13-14)2-1-5(7)4-12/h1-3,13-14H
InChIKeyCEZWTDBPFAUBSU-UHFFFAOYSA-N
MW202.13 g/mol
LogP2.38
Rot. Bonds1

About 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile

4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 59235207) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
PubChem CID59235207
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NO)cc1C(F)(F)F
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)7-3-6(13-14)2-1-5(7)4-12/h1-3,13-14H
InChIKeyCEZWTDBPFAUBSU-UHFFFAOYSA-N
XLogP2.38
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
CID 141494169
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile
CID 90671236
4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 156841924
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
CID 116509077

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile (CID 59235207) is 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NO)cc1C(F)(F)F.
What is the InChIKey of 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CEZWTDBPFAUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c9-8(10,11)7-3-6(13-14)2-1-5(7)4-12/h1-3,13-14H.
What are the key properties of 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile?
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 202.13 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59235207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).