(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine

C7H10FN — CID 142233101

IUPAC(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(/F)C(=C)C
InChIInChI=1S/C7H10FN/c1-5(2)7(8)4-6(3)9/h4H,1,3,9H2,2H3/b7-4+
InChIKeyVXTBLONRYKYTQW-QPJJXVBHSA-N
MW127.16 g/mol
LogP1.89
Rot. Bonds2

About (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine

(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine (PubChem CID 142233101) has the molecular formula C7H10FN and a molecular weight of 127.16 g/mol. Its IUPAC name is (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine
PubChem CID142233101
Molecular FormulaC7H10FN
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(/F)C(=C)C
InChIInChI=1S/C7H10FN/c1-5(2)7(8)4-6(3)9/h4H,1,3,9H2,2H3/b7-4+
InChIKeyVXTBLONRYKYTQW-QPJJXVBHSA-N
XLogP1.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 51.89
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)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine (CID 142233101) is (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine is C=C(N)/C=C(/F)C(=C)C.
What is the InChIKey of (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine?
The InChIKey is VXTBLONRYKYTQW-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H10FN/c1-5(2)7(8)4-6(3)9/h4H,1,3,9H2,2H3/b7-4+.
What are the key properties of (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine?
(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine has a molecular weight of 127.16 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142233101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).