3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile

C10H6ClF2N — CID 76922437

IUPAC3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(F)cc1F
InChIInChI=1S/C10H6ClF2N/c1-6(5-14)10(11)8-3-2-7(12)4-9(8)13/h2-4H,1H3
InChIKeyHMZQKCBMXFUXGE-UHFFFAOYSA-N
MW213.61 g/mol
LogP3.46
Rot. Bonds1

About 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile

3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile (PubChem CID 76922437) has the molecular formula C10H6ClF2N and a molecular weight of 213.61 g/mol. Its IUPAC name is 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
PubChem CID76922437
Molecular FormulaC10H6ClF2N
Molecular Weight213.61 g/mol
Exact Mass213.02
IUPAC Name3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(F)cc1F
InChIInChI=1S/C10H6ClF2N/c1-6(5-14)10(11)8-3-2-7(12)4-9(8)13/h2-4H,1H3
InChIKeyHMZQKCBMXFUXGE-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.61
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594
3-chloro-3-(3,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922482
(Z)-3-chloro-3-(4-chloro-3-fluorophenyl)-2-methylprop-2-enenitrile
CID 107989252
3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
CID 76986065
3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922574
2,4-difluoro-1-prop-1-en-2-ylbenzene
CID 10877333
(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile
CID 43155445
1-(4-chlorobut-2-en-2-yl)-2,4-difluorobenzene
CID 121350292
2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
CID 76986097
(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile
CID 81284713
(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
CID 166086953
2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922578

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile (CID 76922437) is 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile is CC(C#N)=C(Cl)c1ccc(F)cc1F.
What is the InChIKey of 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile?
The InChIKey is HMZQKCBMXFUXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N/c1-6(5-14)10(11)8-3-2-7(12)4-9(8)13/h2-4H,1H3.
What are the key properties of 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile?
3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile has a molecular weight of 213.61 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 76922437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).