(3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile

C8H8FIN2 — CID 163707141

IUPAC(3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(F)\C(N)=C(/C)I
InChIInChI=1S/C8H8FIN2/c1-5(4-11)3-7(9)8(12)6(2)10/h3H,1,12H2,2H3/b7-3+,8-6-
InChIKeyKGBANMIOBKZYQQ-OLDUDPGPSA-N
MW278.07 g/mol
LogP2.54
Rot. Bonds2

About (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile

(3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile (PubChem CID 163707141) has the molecular formula C8H8FIN2 and a molecular weight of 278.07 g/mol. Its IUPAC name is (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile
PubChem CID163707141
Molecular FormulaC8H8FIN2
Molecular Weight278.07 g/mol
Exact Mass277.97
IUPAC Name(3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(F)\C(N)=C(/C)I
InChIInChI=1S/C8H8FIN2/c1-5(4-11)3-7(9)8(12)6(2)10/h3H,1,12H2,2H3/b7-3+,8-6-
InChIKeyKGBANMIOBKZYQQ-OLDUDPGPSA-N
XLogP2.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.07
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,2Z)-2-(1-aminoethylidene)-4-fluorohex-3-enenitrile
CID 89148270
(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile
CID 118656976
(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile
CID 129170407
(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile
CID 143332835
(2Z,3Z)-5-amino-2-(3-fluoro-3-methylbutan-2-ylidene)hexa-3,5-dienenitrile
CID 166664510
(Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile
CID 167171480
(2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile
CID 137427487
(2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile
CID 137427629
(Z,2E)-3-amino-4-methyl-2-prop-2-enylidenehex-3-enenitrile
CID 142300378
(3E,5Z)-3-amino-4-ethenyl-2-methylidenehepta-3,5-dienenitrile
CID 143502790
(2Z)-3-amino-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 145443459
(E,4E)-2-(1-aminoethenyl)-4-ethylidenepent-2-enedinitrile
CID 146359363

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile (CID 163707141) is (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C(F)\C(N)=C(/C)I.
What is the InChIKey of (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is KGBANMIOBKZYQQ-OLDUDPGPSA-N. The full InChI is InChI=1S/C8H8FIN2/c1-5(4-11)3-7(9)8(12)6(2)10/h3H,1,12H2,2H3/b7-3+,8-6-.
What are the key properties of (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile?
(3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 278.07 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-amino-4-fluoro-6-iodo-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 163707141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).