N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide

C9H5F3N2O2 — CID 55026463

IUPACN-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESN#CCNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C9H5F3N2O2/c10-5-3-4(9(16)14-2-1-13)6(11)8(15)7(5)12/h3,15H,2H2,(H,14,16)
InChIKeyCOPPWTWFCVMJNT-UHFFFAOYSA-N
MW230.14 g/mol
LogP1.06
Rot. Bonds2

About N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide

N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 55026463) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID55026463
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC NameN-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESN#CCNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C9H5F3N2O2/c10-5-3-4(9(16)14-2-1-13)6(11)8(15)7(5)12/h3,15H,2H2,(H,14,16)
InChIKeyCOPPWTWFCVMJNT-UHFFFAOYSA-N
XLogP1.06
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 62651111
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
2,4,5-trifluoro-3-hydroxy-N-(2-methoxyethoxy)benzamide
CID 82722465
N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 61120957
N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 106140043
N-[3-(ethylamino)propyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 43601777
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 114316911
N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106255706
2-amino-N-(cyanomethyl)-4-fluorobenzamide
CID 63110564
4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
CID 82008900
N-[(4-aminophenyl)methyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 60891445

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 55026463) is N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide is N#CCNC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is COPPWTWFCVMJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c10-5-3-4(9(16)14-2-1-13)6(11)8(15)7(5)12/h3,15H,2H2,(H,14,16).
What are the key properties of N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 230.14 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 55026463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).