1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide

C14H13F3N2O2 — CID 80500942

IUPAC1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H13F3N2O2/c1-9-6-13(7-9,8-18)12(20)19-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,9H,6-7H2,1H3,(H,19,20)
InChIKeyXWMVOOIMAUXFDA-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.46
Rot. Bonds3

About 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide

1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide (PubChem CID 80500942) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
PubChem CID80500942
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H13F3N2O2/c1-9-6-13(7-9,8-18)12(20)19-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,9H,6-7H2,1H3,(H,19,20)
InChIKeyXWMVOOIMAUXFDA-UHFFFAOYSA-N
XLogP3.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyano-N-(4-fluoro-3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 114839825
1-cyano-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 31841999
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
(1R,5R)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063227
(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783304
(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 133230289
1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide
CID 80592255

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide (CID 80500942) is 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The InChIKey is XWMVOOIMAUXFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-6-13(7-9,8-18)12(20)19-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,9H,6-7H2,1H3,(H,19,20).
What are the key properties of 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide has a molecular weight of 298.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80500942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).