(3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile

C10H13FN2 — CID 170287216

IUPAC(3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C=C/C(C)F)NC
InChIInChI=1S/C10H13FN2/c1-8(7-12)6-10(13-3)5-4-9(2)11/h4-6,9,13H,1H2,2-3H3/b5-4-,10-6+
InChIKeyCESCKGAQCZGTRL-VWJYOPCBSA-N
MW180.23 g/mol
LogP2.08
Rot. Bonds4

About (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile

(3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile (PubChem CID 170287216) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile
PubChem CID170287216
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name(3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C=C/C(C)F)NC
InChIInChI=1S/C10H13FN2/c1-8(7-12)6-10(13-3)5-4-9(2)11/h4-6,9,13H,1H2,2-3H3/b5-4-,10-6+
InChIKeyCESCKGAQCZGTRL-VWJYOPCBSA-N
XLogP2.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Isopropyl-5-methylamino-2,4,6-cycloheptatrienylidene)malononitrile
CID 614498
(3E,5Z)-N-methyl-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073825
(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
5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
CID 130272610
5-fluoro-N,3-dimethylcyclohepta-1,2,4,6-tetraen-1-amine
CID 134365557
(3E)-4-fluoro-2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienenitrile
CID 142959114
(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile
CID 143332835
(2Z)-3-fluoro-2-[1-(methylamino)ethenyl]penta-2,4-dienenitrile
CID 144755644
(E,2Z)-2-(1-fluoropropylidene)-5-methyl-4-(methylamino)hept-3-enenitrile
CID 146255221
(2Z,4E)-6-fluoro-5-N,3-dimethylhepta-2,4,6-triene-2,5-diamine
CID 146288750
(2E,4Z)-6-fluoro-N,6-dimethylhepta-2,4-dien-3-amine
CID 146499180

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile (CID 170287216) is (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile is C=C(C#N)/C=C(\C=C/C(C)F)NC.
What is the InChIKey of (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile?
The InChIKey is CESCKGAQCZGTRL-VWJYOPCBSA-N. The full InChI is InChI=1S/C10H13FN2/c1-8(7-12)6-10(13-3)5-4-9(2)11/h4-6,9,13H,1H2,2-3H3/b5-4-,10-6+.
What are the key properties of (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile?
(3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile has a molecular weight of 180.23 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-fluoro-4-(methylamino)-2-methylideneocta-3,5-dienenitrile is sourced from PubChem (CID 170287216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).