1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine

C20H24F3N — CID 132605790

IUPAC1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine
SMILESFC(F)(F)c1ccc(C#CC(C2CCCCC2)N2CCCC2)cc1
InChIInChI=1S/C20H24F3N/c21-20(22,23)18-11-8-16(9-12-18)10-13-19(24-14-4-5-15-24)17-6-2-1-3-7-17/h8-9,11-12,17,19H,1-7,14-15H2
InChIKeyCTAKTJAXGOGJCO-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.10
Rot. Bonds2

About 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine

1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine (PubChem CID 132605790) has the molecular formula C20H24F3N and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine.

Molecular Properties

Compound Name1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine
PubChem CID132605790
Molecular FormulaC20H24F3N
Molecular Weight335.41 g/mol
Exact Mass335.19
IUPAC Name1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine
SMILESFC(F)(F)c1ccc(C#CC(C2CCCCC2)N2CCCC2)cc1
InChIInChI=1S/C20H24F3N/c21-20(22,23)18-11-8-16(9-12-18)10-13-19(24-14-4-5-15-24)17-6-2-1-3-7-17/h8-9,11-12,17,19H,1-7,14-15H2
InChIKeyCTAKTJAXGOGJCO-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.10
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

acetic acid;1-(1-cyclopropyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
CID 143215706
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
1-[(1S)-1-cyclohexylprop-2-ynyl]pyrrolidine
CID 102230508
ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
CID 143067746
cyclooctyl-[4-(trifluoromethyl)phenyl]methanol
CID 80603410
2-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 16792257
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
(1S,2R)-2-amino-1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 171160385
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-[(S)-cyclopentyl-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 171166981
2-[(R)-amino(cyclohexyl)methyl]-4-(trifluoromethyl)phenol;hydrochloride
CID 171258089
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine?
The IUPAC name of 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine (CID 132605790) is 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine.
What is the SMILES notation for 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine?
The canonical SMILES for 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine is FC(F)(F)c1ccc(C#CC(C2CCCCC2)N2CCCC2)cc1.
What is the InChIKey of 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine?
The InChIKey is CTAKTJAXGOGJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N/c21-20(22,23)18-11-8-16(9-12-18)10-13-19(24-14-4-5-15-24)17-6-2-1-3-7-17/h8-9,11-12,17,19H,1-7,14-15H2.
What are the key properties of 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine?
1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine has a molecular weight of 335.41 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine is sourced from PubChem (CID 132605790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).