(3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine

C13H16F3NO — CID 174078039

IUPAC(3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine
SMILESC=C(/C=C(\C(=C)C)[C@H]1CC=C1OC(F)(F)F)CN
InChIInChI=1S/C13H16F3NO/c1-8(2)11(6-9(3)7-17)10-4-5-12(10)18-13(14,15)16/h5-6,10H,1,3-4,7,17H2,2H3/b11-6+/t10-/m1/s1
InChIKeyQWDZHUHQACXYBX-VUUNSECVSA-N
MW259.27 g/mol
LogP3.44
Rot. Bonds5

About (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine

(3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine (PubChem CID 174078039) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine
PubChem CID174078039
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name(3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine
SMILESC=C(/C=C(\C(=C)C)[C@H]1CC=C1OC(F)(F)F)CN
InChIInChI=1S/C13H16F3NO/c1-8(2)11(6-9(3)7-17)10-4-5-12(10)18-13(14,15)16/h5-6,10H,1,3-4,7,17H2,2H3/b11-6+/t10-/m1/s1
InChIKeyQWDZHUHQACXYBX-VUUNSECVSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine?
The IUPAC name of (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine (CID 174078039) is (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine.
What is the SMILES notation for (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine?
The canonical SMILES for (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine is C=C(/C=C(\C(=C)C)[C@H]1CC=C1OC(F)(F)F)CN.
What is the InChIKey of (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine?
The InChIKey is QWDZHUHQACXYBX-VUUNSECVSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-8(2)11(6-9(3)7-17)10-4-5-12(10)18-13(14,15)16/h5-6,10H,1,3-4,7,17H2,2H3/b11-6+/t10-/m1/s1.
What are the key properties of (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine?
(3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine has a molecular weight of 259.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-2-methylidene-4-[(1R)-2-(trifluoromethoxy)cyclobut-2-en-1-yl]hexa-3,5-dien-1-amine is sourced from PubChem (CID 174078039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).