(1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine

C7H10FN — CID 154979132

IUPAC(1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(F)\C=C\NC
InChIInChI=1S/C7H10FN/c1-3-4-7(8)5-6-9-2/h3-6,9H,1H2,2H3/b6-5+,7-4+
InChIKeyGFSMTFFHWVXCDB-HVUXDCMCSA-N
MW127.16 g/mol
LogP1.76
Rot. Bonds3

About (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine

(1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine (PubChem CID 154979132) has the molecular formula C7H10FN and a molecular weight of 127.16 g/mol. Its IUPAC name is (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine
PubChem CID154979132
Molecular FormulaC7H10FN
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name(1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(F)\C=C\NC
InChIInChI=1S/C7H10FN/c1-3-4-7(8)5-6-9-2/h3-6,9H,1H2,2H3/b6-5+,7-4+
InChIKeyGFSMTFFHWVXCDB-HVUXDCMCSA-N
XLogP1.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Azepin-3-d
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4-Fluoro-1,2-dihydropyridine
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CID 18619801
2-Fluoro-1,2-dihydropyridine
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3-Fluoro-1,2-dihydropyridine
CID 19045917

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine (CID 154979132) is (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine is C=C/C=C(F)\C=C\NC.
What is the InChIKey of (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine?
The InChIKey is GFSMTFFHWVXCDB-HVUXDCMCSA-N. The full InChI is InChI=1S/C7H10FN/c1-3-4-7(8)5-6-9-2/h3-6,9H,1H2,2H3/b6-5+,7-4+.
What are the key properties of (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine?
(1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine has a molecular weight of 127.16 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-fluoro-N-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 154979132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).