N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide

C12H11F3N2O — CID 63185622

IUPACN-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCCC(CC#N)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2O/c1-2-8(3-4-16)17-12(18)7-5-9(13)11(15)10(14)6-7/h5-6,8H,2-3H2,1H3,(H,17,18)
InChIKeyPNUWJJOFVZUNGJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.53
Rot. Bonds4

About N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide

N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide (PubChem CID 63185622) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
PubChem CID63185622
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCCC(CC#N)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2O/c1-2-8(3-4-16)17-12(18)7-5-9(13)11(15)10(14)6-7/h5-6,8H,2-3H2,1H3,(H,17,18)
InChIKeyPNUWJJOFVZUNGJ-UHFFFAOYSA-N
XLogP2.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
CID 114307677
3,5-difluoro-4-(methylamino)-N-pentan-3-ylbenzamide
CID 55157890
3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 104694810
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
4-amino-3,5-difluoro-N-pentan-3-ylbenzamide
CID 63187133
4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
CID 113442307
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
N-(1-cyanopropyl)-3,5-difluorobenzamide
CID 61119274
2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 55179032

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide (CID 63185622) is N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide is CCC(CC#N)NC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide?
The InChIKey is PNUWJJOFVZUNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-2-8(3-4-16)17-12(18)7-5-9(13)11(15)10(14)6-7/h5-6,8H,2-3H2,1H3,(H,17,18).
What are the key properties of N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide?
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide has a molecular weight of 256.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 63185622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).