1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine

C14H12F5N — CID 169489315

IUPAC1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine
SMILESC#Cc1cc(C(F)(F)F)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C14H12F5N/c1-2-10-8-11(14(17,18)19)4-5-12(10)20-7-3-6-13(15,16)9-20/h1,4-5,8H,3,6-7,9H2
InChIKeyLYVIBAIZECDMRB-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.92
Rot. Bonds1

About 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine

1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine (PubChem CID 169489315) has the molecular formula C14H12F5N and a molecular weight of 289.25 g/mol. Its IUPAC name is 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine
PubChem CID169489315
Molecular FormulaC14H12F5N
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine
SMILESC#Cc1cc(C(F)(F)F)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C14H12F5N/c1-2-10-8-11(14(17,18)19)4-5-12(10)20-7-3-6-13(15,16)9-20/h1,4-5,8H,3,6-7,9H2
InChIKeyLYVIBAIZECDMRB-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
CID 133480905
1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine
CID 169489213
1-[2-ethynyl-5-(trifluoromethyl)phenyl]piperidine
CID 169489204
3-cyclopropyl-4-(3,3-difluoropiperidin-1-yl)benzonitrile
CID 170995643
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
1-(5-chloro-2-methylphenyl)-3,3-difluoropiperidine
CID 117007699
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 24938344
3,3-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine
CID 86810876
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde
CID 86810596

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine (CID 169489315) is 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine is C#Cc1cc(C(F)(F)F)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine?
The InChIKey is LYVIBAIZECDMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N/c1-2-10-8-11(14(17,18)19)4-5-12(10)20-7-3-6-13(15,16)9-20/h1,4-5,8H,3,6-7,9H2.
What are the key properties of 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine?
1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine has a molecular weight of 289.25 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine is sourced from PubChem (CID 169489315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).