N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide

C18H22F3NO — CID 167082962

IUPACN-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide
SMILESC=C(/C=C/C)C(/C=C\C(=C\C=C/CC(F)(F)F)CC)=C/NC=O
InChIInChI=1S/C18H22F3NO/c1-4-8-15(3)17(13-22-14-23)11-10-16(5-2)9-6-7-12-18(19,20)21/h4,6-11,13-14H,3,5,12H2,1-2H3,(H,22,23)/b7-6-,8-4+,11-10-,16-9+,17-13+
InChIKeyBEJCIFQJBMVORI-CGAUEROPSA-N
MW325.37 g/mol
LogP5.15
Rot. Bonds9

About N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide

N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide (PubChem CID 167082962) has the molecular formula C18H22F3NO and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide.

Molecular Properties

Compound NameN-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide
PubChem CID167082962
Molecular FormulaC18H22F3NO
Molecular Weight325.37 g/mol
Exact Mass325.17
IUPAC NameN-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide
SMILESC=C(/C=C/C)C(/C=C\C(=C\C=C/CC(F)(F)F)CC)=C/NC=O
InChIInChI=1S/C18H22F3NO/c1-4-8-15(3)17(13-22-14-23)11-10-16(5-2)9-6-7-12-18(19,20)21/h4,6-11,13-14H,3,5,12H2,1-2H3,(H,22,23)/b7-6-,8-4+,11-10-,16-9+,17-13+
InChIKeyBEJCIFQJBMVORI-CGAUEROPSA-N
XLogP5.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide?
The IUPAC name of N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide (CID 167082962) is N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide.
What is the SMILES notation for N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide?
The canonical SMILES for N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide is C=C(/C=C/C)C(/C=C\C(=C\C=C/CC(F)(F)F)CC)=C/NC=O.
What is the InChIKey of N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide?
The InChIKey is BEJCIFQJBMVORI-CGAUEROPSA-N. The full InChI is InChI=1S/C18H22F3NO/c1-4-8-15(3)17(13-22-14-23)11-10-16(5-2)9-6-7-12-18(19,20)21/h4,6-11,13-14H,3,5,12H2,1-2H3,(H,22,23)/b7-6-,8-4+,11-10-,16-9+,17-13+.
What are the key properties of N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide?
N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide has a molecular weight of 325.37 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z,5E,7Z)-5-ethyl-10,10,10-trifluoro-2-[(3E)-penta-1,3-dien-2-yl]deca-1,3,5,7-tetraenyl]formamide is sourced from PubChem (CID 167082962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).