N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide

C12H7F3N2O — CID 114208850

IUPACN-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H7F3N2O/c1-2-6-17(7-5-16)12(18)8-3-4-9(13)11(15)10(8)14/h1,3-4H,6-7H2
InChIKeyXFCSUUHFOYCTKQ-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.70
Rot. Bonds3

About N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide

N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide (PubChem CID 114208850) has the molecular formula C12H7F3N2O and a molecular weight of 252.19 g/mol. Its IUPAC name is N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
PubChem CID114208850
Molecular FormulaC12H7F3N2O
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC NameN-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H7F3N2O/c1-2-6-17(7-5-16)12(18)8-3-4-9(13)11(15)10(8)14/h1,3-4H,6-7H2
InChIKeyXFCSUUHFOYCTKQ-UHFFFAOYSA-N
XLogP1.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
CID 114208888
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
CID 79016917
N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide
CID 114208835
N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
CID 107020704
N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
CID 60612844
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide?
The IUPAC name of N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide (CID 114208850) is N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide?
The canonical SMILES for N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide is C#CCN(CC#N)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide?
The InChIKey is XFCSUUHFOYCTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O/c1-2-6-17(7-5-16)12(18)8-3-4-9(13)11(15)10(8)14/h1,3-4H,6-7H2.
What are the key properties of N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide?
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide has a molecular weight of 252.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 114208850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).