(3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine

C9H13F2N — CID 134365647

IUPAC(3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(F)=C/CCF)NC
InChIInChI=1S/C9H13F2N/c1-8(12-2)5-6-9(11)4-3-7-10/h4-6,12H,1,3,7H2,2H3/b6-5-,9-4+
InChIKeyOEGKWDDWPFLFPX-CXBDEZGUSA-N
MW173.21 g/mol
LogP2.49
Rot. Bonds5

About (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine

(3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine (PubChem CID 134365647) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine
PubChem CID134365647
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name(3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(F)=C/CCF)NC
InChIInChI=1S/C9H13F2N/c1-8(12-2)5-6-9(11)4-3-7-10/h4-6,12H,1,3,7H2,2H3/b6-5-,9-4+
InChIKeyOEGKWDDWPFLFPX-CXBDEZGUSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.49
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 (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine (CID 134365647) is (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine is C=C(/C=C\C(F)=C/CCF)NC.
What is the InChIKey of (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine?
The InChIKey is OEGKWDDWPFLFPX-CXBDEZGUSA-N. The full InChI is InChI=1S/C9H13F2N/c1-8(12-2)5-6-9(11)4-3-7-10/h4-6,12H,1,3,7H2,2H3/b6-5-,9-4+.
What are the key properties of (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine?
(3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine has a molecular weight of 173.21 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5,8-difluoro-N-methylocta-1,3,5-trien-2-amine is sourced from PubChem (CID 134365647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).