1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine

C14H14F3N — CID 24938344

IUPAC1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC#Cc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C14H14F3N/c1-2-5-11-6-7-12(14(15,16)17)10-13(11)18-8-3-4-9-18/h6-7,10H,3-4,8-9H2,1H3
InChIKeyWAUOAOVWKAJNJV-UHFFFAOYSA-N
MW253.27 g/mol
LogP3.68
Rot. Bonds1

About 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine

1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 24938344) has the molecular formula C14H14F3N and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID24938344
Molecular FormulaC14H14F3N
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC#Cc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C14H14F3N/c1-2-5-11-6-7-12(14(15,16)17)10-13(11)18-8-3-4-9-18/h6-7,10H,3-4,8-9H2,1H3
InChIKeyWAUOAOVWKAJNJV-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine (CID 24938344) is 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine is CC#Cc1ccc(C(F)(F)F)cc1N1CCCC1.
What is the InChIKey of 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is WAUOAOVWKAJNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N/c1-2-5-11-6-7-12(14(15,16)17)10-13(11)18-8-3-4-9-18/h6-7,10H,3-4,8-9H2,1H3.
What are the key properties of 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine?
1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 253.27 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 24938344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).