N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide

C15H14F3NO — CID 90550872

IUPACN-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)C1CCC1
InChIInChI=1S/C15H14F3NO/c16-15(17,18)13-9-2-1-5-11(13)8-4-10-19-14(20)12-6-3-7-12/h1-2,5,9,12H,3,6-7,10H2,(H,19,20)
InChIKeyQAOHITDWKDCFBC-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.97
Rot. Bonds2

About N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide

N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide (PubChem CID 90550872) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide
PubChem CID90550872
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC NameN-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)C1CCC1
InChIInChI=1S/C15H14F3NO/c16-15(17,18)13-9-2-1-5-11(13)8-4-10-19-14(20)12-6-3-7-12/h1-2,5,9,12H,3,6-7,10H2,(H,19,20)
InChIKeyQAOHITDWKDCFBC-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide
CID 121123985
4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550757
N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 17459265
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
2-naphthalen-2-yloxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550790
5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90550845
5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
CID 90550702
2,4-dimethoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550744
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807697
N-(3-phenylprop-2-ynyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55510350
5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90550697

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide (CID 90550872) is N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide is O=C(NCC#Cc1ccccc1C(F)(F)F)C1CCC1.
What is the InChIKey of N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide?
The InChIKey is QAOHITDWKDCFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c16-15(17,18)13-9-2-1-5-11(13)8-4-10-19-14(20)12-6-3-7-12/h1-2,5,9,12H,3,6-7,10H2,(H,19,20).
What are the key properties of N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide?
N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide has a molecular weight of 281.28 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide is sourced from PubChem (CID 90550872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).