2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide

C11H13F3N2O3 — CID 144863650

IUPAC2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide
SMILESC=C(/C=C(\C(=C)[N+](=O)[O-])C(F)(F)F)NC(=O)C(C)C
InChIInChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7(3)5-9(11(12,13)14)8(4)16(18)19/h5-6H,3-4H2,1-2H3,(H,15,17)/b9-5+
InChIKeyIPDCLAVSSKCYKY-WEVVVXLNSA-N
MW278.23 g/mol
LogP2.55
Rot. Bonds5

About 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide

2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide (PubChem CID 144863650) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide
PubChem CID144863650
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide
SMILESC=C(/C=C(\C(=C)[N+](=O)[O-])C(F)(F)F)NC(=O)C(C)C
InChIInChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7(3)5-9(11(12,13)14)8(4)16(18)19/h5-6H,3-4H2,1-2H3,(H,15,17)/b9-5+
InChIKeyIPDCLAVSSKCYKY-WEVVVXLNSA-N
XLogP2.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-2,6-dimethyl-5-methylidene-3-(trifluoromethyl)hepta-1,3-diene
CID 145087185
2-methyl-N-[(3Z)-2-methylidene-5-(trifluoromethyl)hexa-3,5-dienyl]propanamide
CID 153344451
2-methyl-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
CID 154147618
N-[(4E)-6-methyl-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]acetamide
CID 143763160
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid
CID 163636212
(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one
CID 138485994
N-carbamoyl-2-methylpropanamide
CID 541584
N-ethenoxy-2-methylpropanamide
CID 174437666
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
2-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)propanamide
CID 15438826
methyl N-(2-methylpropanoyl)carbamate
CID 59279110

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide (CID 144863650) is 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide is C=C(/C=C(\C(=C)[N+](=O)[O-])C(F)(F)F)NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
The InChIKey is IPDCLAVSSKCYKY-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7(3)5-9(11(12,13)14)8(4)16(18)19/h5-6H,3-4H2,1-2H3,(H,15,17)/b9-5+.
What are the key properties of 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide has a molecular weight of 278.23 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide is sourced from PubChem (CID 144863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).