(3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine

C7H10FN — CID 91342165

IUPAC(3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(F)=C\C(=C)C
InChIInChI=1S/C7H10FN/c1-5(2)4-7(8)6(3)9/h4,9H,1H2,2-3H3/b7-4+,9-6+
InChIKeyNTGVSUODTHNFBH-KRHXFINASA-N
MW127.16 g/mol
LogP2.46
Rot. Bonds2

About (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine

(3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine (PubChem CID 91342165) has the molecular formula C7H10FN and a molecular weight of 127.16 g/mol. Its IUPAC name is (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine
PubChem CID91342165
Molecular FormulaC7H10FN
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name(3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(F)=C\C(=C)C
InChIInChI=1S/C7H10FN/c1-5(2)4-7(8)6(3)9/h4,9H,1H2,2-3H3/b7-4+,9-6+
InChIKeyNTGVSUODTHNFBH-KRHXFINASA-N
XLogP2.46
TPSA23.85 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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine?
The IUPAC name of (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine (CID 91342165) is (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine?
The canonical SMILES for (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine is [H]/N=C(C)/C(F)=C\C(=C)C.
What is the InChIKey of (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine?
The InChIKey is NTGVSUODTHNFBH-KRHXFINASA-N. The full InChI is InChI=1S/C7H10FN/c1-5(2)4-7(8)6(3)9/h4,9H,1H2,2-3H3/b7-4+,9-6+.
What are the key properties of (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine?
(3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine has a molecular weight of 127.16 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine is sourced from PubChem (CID 91342165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).