2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile

C10H13FN2 — CID 123765219

IUPAC2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile
SMILESCC=C(F)/C=N/C(C#N)=C(C)CC
InChIInChI=1S/C10H13FN2/c1-4-8(3)10(6-12)13-7-9(11)5-2/h5,7H,4H2,1-3H3/b9-5?,10-8?,13-7+
InChIKeyLMGXBXHXNYUIJV-XSWWNGAMSA-N
MW180.23 g/mol
LogP3.14
Rot. Bonds3

About 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile

2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile (PubChem CID 123765219) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile.

Molecular Properties

Compound Name2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile
PubChem CID123765219
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile
SMILESCC=C(F)/C=N/C(C#N)=C(C)CC
InChIInChI=1S/C10H13FN2/c1-4-8(3)10(6-12)13-7-9(11)5-2/h5,7H,4H2,1-3H3/b9-5?,10-8?,13-7+
InChIKeyLMGXBXHXNYUIJV-XSWWNGAMSA-N
XLogP3.14
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-aminoprop-2-enylideneamino)-4-fluoro-3-methylhex-2-enenitrile
CID 166664511
(E)-2-(2-aminoprop-2-enylideneamino)-4-fluoro-3,4-dimethylpent-2-enenitrile
CID 166664533
(Z)-N-buta-2,3-dien-2-yl-2-fluoro-3-methylpent-2-en-1-imine
CID 141939694
(Z)-N-[(Z)-but-2-en-2-yl]-2-fluoro-3-methylpent-2-en-1-imine
CID 142120575
4-Methyl-2-(3-methyl-but-2-enylideneamino)-pent-2-enenitrile
CID 5373740
2-[[(Z)-4-methylpent-2-enylidene]amino]prop-2-enenitrile
CID 89070575
7-Ethyl-4,5-dihydroazocine-2-carbonitrile
CID 123680264
3,6-diethyl-4H-azepine-2-carbonitrile
CID 123922072
5-methyl-4H-azepine-2-carbonitrile
CID 146875642
(Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile
CID 167255349
(E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile
CID 142561896
(2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile
CID 142913232

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile?
The IUPAC name of 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile (CID 123765219) is 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile.
What is the SMILES notation for 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile?
The canonical SMILES for 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile is CC=C(F)/C=N/C(C#N)=C(C)CC.
What is the InChIKey of 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile?
The InChIKey is LMGXBXHXNYUIJV-XSWWNGAMSA-N. The full InChI is InChI=1S/C10H13FN2/c1-4-8(3)10(6-12)13-7-9(11)5-2/h5,7H,4H2,1-3H3/b9-5?,10-8?,13-7+.
What are the key properties of 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile?
2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile has a molecular weight of 180.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorobut-2-enylideneamino)-3-methylpent-2-enenitrile is sourced from PubChem (CID 123765219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).