N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one

C16H21F3N2O — CID 164596008

IUPACN-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H10F3N.C7H11NO/c1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-2-7(9)8-5-3-4-6-8/h2-5,13H,6H2,1H3;2H,1,3-6H2
InChIKeyQBBRJZGNGNGRMS-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.22
Rot. Bonds3

About N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one

N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 164596008) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound NameN-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID164596008
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC NameN-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H10F3N.C7H11NO/c1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-2-7(9)8-5-3-4-6-8/h2-5,13H,6H2,1H3;2H,1,3-6H2
InChIKeyQBBRJZGNGNGRMS-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412697
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 167677057
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568432
1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567795

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one (CID 164596008) is N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is QBBRJZGNGNGRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.C7H11NO/c1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-2-7(9)8-5-3-4-6-8/h2-5,13H,6H2,1H3;2H,1,3-6H2.
What are the key properties of N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 314.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 164596008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).