N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide

C12H11F3N2O2 — CID 61120957

IUPACN-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H11F3N2O2/c1-3-12(2,5-16)17-11(19)6-4-7(13)9(15)10(18)8(6)14/h4,18H,3H2,1-2H3,(H,17,19)
InChIKeyKARUHJLMXVRTCU-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.23
Rot. Bonds3

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

N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 61120957) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID61120957
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC NameN-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H11F3N2O2/c1-3-12(2,5-16)17-11(19)6-4-7(13)9(15)10(18)8(6)14/h4,18H,3H2,1-2H3,(H,17,19)
InChIKeyKARUHJLMXVRTCU-UHFFFAOYSA-N
XLogP2.23
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 114315321
N-(2-cyanobutan-2-yl)-2,4,6-trifluorobenzamide
CID 65098822
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
N-(2-cyanobutan-2-yl)-2,5-dihydroxybenzamide
CID 107721985
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
CID 80998996
N-(1-amino-2,4-dimethylpentan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 115309822
5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide
CID 113339798
N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
CID 113244762
N-(2-cyanobutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 61119582

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 61120957) is N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide is CCC(C)(C#N)NC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is KARUHJLMXVRTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-3-12(2,5-16)17-11(19)6-4-7(13)9(15)10(18)8(6)14/h4,18H,3H2,1-2H3,(H,17,19).
What are the key properties of N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 272.23 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 61120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).