N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C12H12F3NO2 — CID 146089817

IUPACN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-3-11(17)16-7-8-4-5-9(18-2)6-10(8)12(13,14)15/h3-6H,1,7H2,2H3,(H,16,17)
InChIKeyDSMVWJZGYCSHAP-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.52
Rot. Bonds4

About N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 146089817) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID146089817
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-3-11(17)16-7-8-4-5-9(18-2)6-10(8)12(13,14)15/h3-6H,1,7H2,2H3,(H,16,17)
InChIKeyDSMVWJZGYCSHAP-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.52
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

N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 163867885
(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119313991
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]prop-2-enamide
CID 146107018
2-(cyclopropylmethylamino)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119767143
1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 130319279
(4R)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97063377
1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea
CID 97321321
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934849
4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 167837881
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 95323347

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 146089817) is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is DSMVWJZGYCSHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-3-11(17)16-7-8-4-5-9(18-2)6-10(8)12(13,14)15/h3-6H,1,7H2,2H3,(H,16,17).
What are the key properties of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 259.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 146089817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).