(3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine

C8H11F2NO — CID 143782131

IUPAC(3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine
SMILESC=C/C(NC)=C(\C=C)OC(F)F
InChIInChI=1S/C8H11F2NO/c1-4-6(11-3)7(5-2)12-8(9)10/h4-5,8,11H,1-2H2,3H3/b7-6-
InChIKeyXYAABXHTHVLTIQ-SREVYHEPSA-N
MW175.18 g/mol
LogP2.03
Rot. Bonds5

About (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine

(3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine (PubChem CID 143782131) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine
PubChem CID143782131
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine
SMILESC=C/C(NC)=C(\C=C)OC(F)F
InChIInChI=1S/C8H11F2NO/c1-4-6(11-3)7(5-2)12-8(9)10/h4-5,8,11H,1-2H2,3H3/b7-6-
InChIKeyXYAABXHTHVLTIQ-SREVYHEPSA-N
XLogP2.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine?
The IUPAC name of (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine (CID 143782131) is (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine?
The canonical SMILES for (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine is C=C/C(NC)=C(\C=C)OC(F)F.
What is the InChIKey of (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine?
The InChIKey is XYAABXHTHVLTIQ-SREVYHEPSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-4-6(11-3)7(5-2)12-8(9)10/h4-5,8,11H,1-2H2,3H3/b7-6-.
What are the key properties of (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine?
(3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine has a molecular weight of 175.18 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143782131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).