2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile

C10H8ClF2N — CID 84784282

IUPAC2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H8ClF2N/c1-10(2,5-14)6-3-9(13)7(11)4-8(6)12/h3-4H,1-2H3
InChIKeyPGGWNOGCBFBSPC-UHFFFAOYSA-N
MW215.63 g/mol
LogP3.42
Rot. Bonds1

About 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile

2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile (PubChem CID 84784282) has the molecular formula C10H8ClF2N and a molecular weight of 215.63 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
PubChem CID84784282
Molecular FormulaC10H8ClF2N
Molecular Weight215.63 g/mol
Exact Mass215.03
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H8ClF2N/c1-10(2,5-14)6-3-9(13)7(11)4-8(6)12/h3-4H,1-2H3
InChIKeyPGGWNOGCBFBSPC-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile (CID 84784282) is 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile is CC(C)(C#N)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile?
The InChIKey is PGGWNOGCBFBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N/c1-10(2,5-14)6-3-9(13)7(11)4-8(6)12/h3-4H,1-2H3.
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile?
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile has a molecular weight of 215.63 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84784282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).