ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide

C14H22F3NO — CID 142861213

IUPACethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C(C)/C=C\C(=C/C)[C@H](C)NC(=O)C(F)(F)F.CC
InChIInChI=1S/C12H16F3NO.C2H6/c1-5-10(7-6-8(2)3)9(4)16-11(17)12(13,14)15;1-2/h5-7,9H,2H2,1,3-4H3,(H,16,17);1-2H3/b7-6-,10-5-;/t9-;/m0./s1
InChIKeyKIRIOHLQCSNYJH-LTCXCPJJSA-N
MW277.33 g/mol
LogP4.16
Rot. Bonds4

About ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide

ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 142861213) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nameethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide
PubChem CID142861213
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Nameethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C(C)/C=C\C(=C/C)[C@H](C)NC(=O)C(F)(F)F.CC
InChIInChI=1S/C12H16F3NO.C2H6/c1-5-10(7-6-8(2)3)9(4)16-11(17)12(13,14)15;1-2/h5-7,9H,2H2,1,3-4H3,(H,16,17);1-2H3/b7-6-,10-5-;/t9-;/m0./s1
InChIKeyKIRIOHLQCSNYJH-LTCXCPJJSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide (CID 142861213) is ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide is C=C(C)/C=C\C(=C/C)[C@H](C)NC(=O)C(F)(F)F.CC.
What is the InChIKey of ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KIRIOHLQCSNYJH-LTCXCPJJSA-N. The full InChI is InChI=1S/C12H16F3NO.C2H6/c1-5-10(7-6-8(2)3)9(4)16-11(17)12(13,14)15;1-2/h5-7,9H,2H2,1,3-4H3,(H,16,17);1-2H3/b7-6-,10-5-;/t9-;/m0./s1.
What are the key properties of ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide?
ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 277.33 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142861213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).