3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine

C14H14F3N — CID 171092981

IUPAC3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine
SMILESCC1(C#Cc2ccc(C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C14H14F3N/c1-13(8-9-18-10-13)7-6-11-2-4-12(5-3-11)14(15,16)17/h2-5,18H,8-10H2,1H3
InChIKeyVNBSXBMHYJPSTI-UHFFFAOYSA-N
MW253.27 g/mol
LogP3.06
Rot. Bonds

About 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine

3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine (PubChem CID 171092981) has the molecular formula C14H14F3N and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine.

Molecular Properties

Compound Name3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine
PubChem CID171092981
Molecular FormulaC14H14F3N
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine
SMILESCC1(C#Cc2ccc(C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C14H14F3N/c1-13(8-9-18-10-13)7-6-11-2-4-12(5-3-11)14(15,16)17/h2-5,18H,8-10H2,1H3
InChIKeyVNBSXBMHYJPSTI-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 53.06
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-methoxy-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidine
CID 171092885
1-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclobutan-1-ol
CID 163274338
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
N,N-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 116999995
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058979
(2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 139543309
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethenimine
CID 162585797
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
1-(3-methylpyrrolidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107423119
(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 89317969
N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine
CID 107426040

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine?
The IUPAC name of 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine (CID 171092981) is 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine.
What is the SMILES notation for 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine?
The canonical SMILES for 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine is CC1(C#Cc2ccc(C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine?
The InChIKey is VNBSXBMHYJPSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N/c1-13(8-9-18-10-13)7-6-11-2-4-12(5-3-11)14(15,16)17/h2-5,18H,8-10H2,1H3.
What are the key properties of 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine?
3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine has a molecular weight of 253.27 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine is sourced from PubChem (CID 171092981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).