N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide

C12H16F3NO — CID 170060818

IUPACN-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide
SMILESC=C(/C=C\C(=C/CCC)CNC=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-3-4-5-11(8-16-9-17)7-6-10(2)12(13,14)15/h5-7,9H,2-4,8H2,1H3,(H,16,17)/b7-6-,11-5+
InChIKeyMXHWNQPTCUNYRO-TUKAJDRUSA-N
MW247.26 g/mol
LogP3.13
Rot. Bonds7

About N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide

N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide (PubChem CID 170060818) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide.

Molecular Properties

Compound NameN-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide
PubChem CID170060818
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide
SMILESC=C(/C=C\C(=C/CCC)CNC=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-3-4-5-11(8-16-9-17)7-6-10(2)12(13,14)15/h5-7,9H,2-4,8H2,1H3,(H,16,17)/b7-6-,11-5+
InChIKeyMXHWNQPTCUNYRO-TUKAJDRUSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.13
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-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide?
The IUPAC name of N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide (CID 170060818) is N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide.
What is the SMILES notation for N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide?
The canonical SMILES for N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide is C=C(/C=C\C(=C/CCC)CNC=O)C(F)(F)F.
What is the InChIKey of N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide?
The InChIKey is MXHWNQPTCUNYRO-TUKAJDRUSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-4-5-11(8-16-9-17)7-6-10(2)12(13,14)15/h5-7,9H,2-4,8H2,1H3,(H,16,17)/b7-6-,11-5+.
What are the key properties of N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide?
N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide has a molecular weight of 247.26 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide is sourced from PubChem (CID 170060818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).