1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine

C14H12F5N — CID 169489213

IUPAC1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine
SMILESC#Cc1ccc(C(F)(F)F)cc1N1CCC(F)(F)CC1
InChIInChI=1S/C14H12F5N/c1-2-10-3-4-11(14(17,18)19)9-12(10)20-7-5-13(15,16)6-8-20/h1,3-4,9H,5-8H2
InChIKeyIUGJCHUPQRFKHH-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.92
Rot. Bonds1

About 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine

1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine (PubChem CID 169489213) has the molecular formula C14H12F5N and a molecular weight of 289.25 g/mol. Its IUPAC name is 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine
PubChem CID169489213
Molecular FormulaC14H12F5N
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine
SMILESC#Cc1ccc(C(F)(F)F)cc1N1CCC(F)(F)CC1
InChIInChI=1S/C14H12F5N/c1-2-10-3-4-11(14(17,18)19)9-12(10)20-7-5-13(15,16)6-8-20/h1,3-4,9H,5-8H2
InChIKeyIUGJCHUPQRFKHH-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

1-[2-ethynyl-5-(trifluoromethyl)phenyl]piperidine
CID 169489204
1-[2-ethynyl-4-(trifluoromethyl)phenyl]-3,3-difluoropiperidine
CID 169489315
1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 24938344
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 130196319
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 130454920
2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
CID 133480905
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine?
The IUPAC name of 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine (CID 169489213) is 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine.
What is the SMILES notation for 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine?
The canonical SMILES for 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine is C#Cc1ccc(C(F)(F)F)cc1N1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine?
The InChIKey is IUGJCHUPQRFKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N/c1-2-10-3-4-11(14(17,18)19)9-12(10)20-7-5-13(15,16)6-8-20/h1,3-4,9H,5-8H2.
What are the key properties of 1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine?
1-[2-ethynyl-5-(trifluoromethyl)phenyl]-4,4-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-5-(trifluoromethyl)phenyl]-4,4-difluoropiperidine is sourced from PubChem (CID 169489213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).