1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide

C13H11F3N2O — CID 80592255

IUPAC1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C13H11F3N2O/c1-7-4-13(5-7,6-17)12(19)18-11-9(15)2-8(14)3-10(11)16/h2-3,7H,4-5H2,1H3,(H,18,19)
InChIKeyYDAGZMZPZKCRPC-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.98
Rot. Bonds2

About 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide

1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide (PubChem CID 80592255) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide
PubChem CID80592255
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C13H11F3N2O/c1-7-4-13(5-7,6-17)12(19)18-11-9(15)2-8(14)3-10(11)16/h2-3,7H,4-5H2,1H3,(H,18,19)
InChIKeyYDAGZMZPZKCRPC-UHFFFAOYSA-N
XLogP2.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-N-(2,4,6-trifluorophenyl)cyclopropane-1-carboxamide
CID 80592357
N-(2-chloro-4,6-difluorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 83087291
1-cyano-N-(4-fluoro-3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 114839825
1-cyano-N-(2-fluoro-3-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 113351969
1-cyano-N-(2,6-dichloro-3-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80599416
N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 107790779
1-cyano-3-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80501128
1-cyano-N-[1-(4-fluorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80502263
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076
N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80501438
N-(2-chloro-5-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 103771809
1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80500942

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide (CID 80592255) is 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)Nc2c(F)cc(F)cc2F)C1.
What is the InChIKey of 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is YDAGZMZPZKCRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-7-4-13(5-7,6-17)12(19)18-11-9(15)2-8(14)3-10(11)16/h2-3,7H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide?
1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 268.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80592255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).