(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine

C15H18F3N — CID 89317969

IUPAC(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESC=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C15H18F3N/c1-2-7-14(8-9-19-11-14)10-12-3-5-13(6-4-12)15(16,17)18/h2-6,19H,1,7-11H2/t14-/m1/s1
InChIKeyMPPLKVOOKITOJS-CQSZACIVSA-N
MW269.31 g/mol
LogP3.80
Rot. Bonds4

About (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine

(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine (PubChem CID 89317969) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
PubChem CID89317969
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESC=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C15H18F3N/c1-2-7-14(8-9-19-11-14)10-12-3-5-13(6-4-12)15(16,17)18/h2-6,19H,1,7-11H2/t14-/m1/s1
InChIKeyMPPLKVOOKITOJS-CQSZACIVSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-3-prop-2-enylpiperidine
CID 123751014
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene
CID 66050201
[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]methanamine
CID 62725893
1-[[1-(chloromethyl)cyclobutyl]methyl]-4-(trifluoromethyl)benzene
CID 66035096
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058979
(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one
CID 134938900
[3-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methanol
CID 66059792
(3-benzylpyrrolidin-3-yl)methanamine
CID 142188778
[1,1-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-yl]methanamine
CID 78992078
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroinden-2-amine
CID 62619932
3-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine
CID 171092981
N,N-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 116999995

Frequently Asked Questions

What is the IUPAC name of (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine (CID 89317969) is (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine is C=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCNC1.
What is the InChIKey of (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The InChIKey is MPPLKVOOKITOJS-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18F3N/c1-2-7-14(8-9-19-11-14)10-12-3-5-13(6-4-12)15(16,17)18/h2-6,19H,1,7-11H2/t14-/m1/s1.
What are the key properties of (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine?
(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine has a molecular weight of 269.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 89317969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).