(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide

C14H16F3NO3 — CID 167855539

IUPAC(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide
SMILESCOc1cccc(CCNC(=O)/C=C/C(F)(F)F)c1OC
InChIInChI=1S/C14H16F3NO3/c1-20-11-5-3-4-10(13(11)21-2)7-9-18-12(19)6-8-14(15,16)17/h3-6,8H,7,9H2,1-2H3,(H,18,19)/b8-6+
InChIKeyINOGXOVJUJSFGW-SOFGYWHQSA-N
MW303.28 g/mol
LogP2.48
Rot. Bonds6

About (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide

(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 167855539) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide
PubChem CID167855539
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide
SMILESCOc1cccc(CCNC(=O)/C=C/C(F)(F)F)c1OC
InChIInChI=1S/C14H16F3NO3/c1-20-11-5-3-4-10(13(11)21-2)7-9-18-12(19)6-8-14(15,16)17/h3-6,8H,7,9H2,1-2H3,(H,18,19)/b8-6+
InChIKeyINOGXOVJUJSFGW-SOFGYWHQSA-N
XLogP2.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 155112281
N-[2-[2-(2,3-dimethoxyphenyl)ethylamino]ethyl]formamide
CID 163403698
2,2,3,3,3-pentafluoro-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 584158
(E)-3-(3-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 11324381
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
3-(2,3-dimethoxyphenyl)-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 18118791
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-naphthalen-2-ylurea
CID 3721169
1,2-dimethoxy-3-[2-(sulfamoylamino)ethyl]benzene
CID 71659103
methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate
CID 11265908
(E)-N-[2-(2-methoxyphenyl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26778092
3-(2,3-dimethoxyphenyl)-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 9428782
N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide
CID 75391898

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide (CID 167855539) is (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide is COc1cccc(CCNC(=O)/C=C/C(F)(F)F)c1OC.
What is the InChIKey of (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is INOGXOVJUJSFGW-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-20-11-5-3-4-10(13(11)21-2)7-9-18-12(19)6-8-14(15,16)17/h3-6,8H,7,9H2,1-2H3,(H,18,19)/b8-6+.
What are the key properties of (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide?
(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 303.28 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 167855539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).