(3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine

C9H13F2N — CID 118248766

IUPAC(3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine
SMILESC=C/C=C\C(=C/C)C(F)(F)CN
InChIInChI=1S/C9H13F2N/c1-3-5-6-8(4-2)9(10,11)7-12/h3-6H,1,7,12H2,2H3/b6-5-,8-4+
InChIKeyWOBHZIGBEZXLEB-QNMAEOQASA-N
MW173.21 g/mol
LogP2.27
Rot. Bonds4

About (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine

(3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine (PubChem CID 118248766) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine
PubChem CID118248766
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name(3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine
SMILESC=C/C=C\C(=C/C)C(F)(F)CN
InChIInChI=1S/C9H13F2N/c1-3-5-6-8(4-2)9(10,11)7-12/h3-6H,1,7,12H2,2H3/b6-5-,8-4+
InChIKeyWOBHZIGBEZXLEB-QNMAEOQASA-N
XLogP2.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.27
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 (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine?
The IUPAC name of (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine (CID 118248766) is (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine.
What is the SMILES notation for (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine?
The canonical SMILES for (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine is C=C/C=C\C(=C/C)C(F)(F)CN.
What is the InChIKey of (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine?
The InChIKey is WOBHZIGBEZXLEB-QNMAEOQASA-N. The full InChI is InChI=1S/C9H13F2N/c1-3-5-6-8(4-2)9(10,11)7-12/h3-6H,1,7,12H2,2H3/b6-5-,8-4+.
What are the key properties of (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine?
(3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine has a molecular weight of 173.21 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-2,2-difluorohepta-4,6-dien-1-amine is sourced from PubChem (CID 118248766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).