(2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile

C8H10F2N2 — CID 166906106

IUPAC(2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile
SMILESC=C(/C(C#N)=C/N(C)C)C(F)F
InChIInChI=1S/C8H10F2N2/c1-6(8(9)10)7(4-11)5-12(2)3/h5,8H,1H2,2-3H3/b7-5+
InChIKeySWRSBIOQXQBJIL-FNORWQNLSA-N
MW172.18 g/mol
LogP1.78
Rot. Bonds3

About (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile

(2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile (PubChem CID 166906106) has the molecular formula C8H10F2N2 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile
PubChem CID166906106
Molecular FormulaC8H10F2N2
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile
SMILESC=C(/C(C#N)=C/N(C)C)C(F)F
InChIInChI=1S/C8H10F2N2/c1-6(8(9)10)7(4-11)5-12(2)3/h5,8H,1H2,2-3H3/b7-5+
InChIKeySWRSBIOQXQBJIL-FNORWQNLSA-N
XLogP1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile?
The IUPAC name of (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile (CID 166906106) is (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile.
What is the SMILES notation for (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile?
The canonical SMILES for (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile is C=C(/C(C#N)=C/N(C)C)C(F)F.
What is the InChIKey of (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile?
The InChIKey is SWRSBIOQXQBJIL-FNORWQNLSA-N. The full InChI is InChI=1S/C8H10F2N2/c1-6(8(9)10)7(4-11)5-12(2)3/h5,8H,1H2,2-3H3/b7-5+.
What are the key properties of (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile?
(2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile has a molecular weight of 172.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(difluoromethyl)-2-(dimethylaminomethylidene)but-3-enenitrile is sourced from PubChem (CID 166906106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).