(2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide

C12H15ClF3NO2 — CID 170015987

IUPAC(2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide
SMILESC=C/C(Cl)=C\C(=C)CN(C)C(=O)[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-5-9(13)6-8(2)7-17(4)10(18)11(3,19)12(14,15)16/h5-6,19H,1-2,7H2,3-4H3/b9-6+/t11-/m1/s1
InChIKeyWKNYORYVGJEZGO-OALRPVAKSA-N
MW297.70 g/mol
LogP2.62
Rot. Bonds5

About (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide

(2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide (PubChem CID 170015987) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide
PubChem CID170015987
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name(2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide
SMILESC=C/C(Cl)=C\C(=C)CN(C)C(=O)[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-5-9(13)6-8(2)7-17(4)10(18)11(3,19)12(14,15)16/h5-6,19H,1-2,7H2,3-4H3/b9-6+/t11-/m1/s1
InChIKeyWKNYORYVGJEZGO-OALRPVAKSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 170015202
(2S)-1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 170020132
2-hydroxy-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 103430573

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide?
The IUPAC name of (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide (CID 170015987) is (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide.
What is the SMILES notation for (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide?
The canonical SMILES for (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide is C=C/C(Cl)=C\C(=C)CN(C)C(=O)[C@@](C)(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide?
The InChIKey is WKNYORYVGJEZGO-OALRPVAKSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-5-9(13)6-8(2)7-17(4)10(18)11(3,19)12(14,15)16/h5-6,19H,1-2,7H2,3-4H3/b9-6+/t11-/m1/s1.
What are the key properties of (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide?
(2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide has a molecular weight of 297.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide is sourced from PubChem (CID 170015987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).