(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine

C9H12F3NO — CID 156716176

IUPAC(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine
SMILESC=C(/C=C\C(=C/C)CN)OC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-5H,2,6,13H2,1H3/b5-4-,8-3+
InChIKeyNXBBIGGYJKHPIJ-UEQFWHKLSA-N
MW207.19 g/mol
LogP2.50
Rot. Bonds4

About (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine

(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine (PubChem CID 156716176) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine
PubChem CID156716176
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine
SMILESC=C(/C=C\C(=C/C)CN)OC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-5H,2,6,13H2,1H3/b5-4-,8-3+
InChIKeyNXBBIGGYJKHPIJ-UEQFWHKLSA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2,4-Difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine
CID 90022615
2-Ethenylidene-6-(trifluoromethoxy)octa-4,6-dien-1-amine
CID 123377337
(2E)-2-methyl-4-(trifluoromethoxy)penta-2,4-dien-1-amine
CID 126710481
(3Z)-N-methyl-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine
CID 143043496
[5-(Trifluoromethoxy)cyclohepta-1,4,6-trien-1-yl]methanamine
CID 143615714
(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
CID 143771145
(3E)-5-fluoro-4-methoxy-2-methylidenehexa-3,5-dien-1-amine
CID 144488234
(2E,4E)-2-ethenyl-4-(trifluoromethoxy)hexa-2,4-dien-1-amine
CID 144992736
[2-(Trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 162549966
(3E,5Z)-3-methyl-7-(trifluoromethoxy)octa-3,5,7-trien-2-amine
CID 162578637
(3Z)-1,1,1-trifluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-amine
CID 168899188
ethene;(Z)-2-[(Z)-prop-1-enyl]-3-(trifluoromethoxy)pent-2-en-1-amine
CID 177149842

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine?
The IUPAC name of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine (CID 156716176) is (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine is C=C(/C=C\C(=C/C)CN)OC(F)(F)F.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine?
The InChIKey is NXBBIGGYJKHPIJ-UEQFWHKLSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-5H,2,6,13H2,1H3/b5-4-,8-3+.
What are the key properties of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine?
(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine has a molecular weight of 207.19 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine is sourced from PubChem (CID 156716176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).