2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile

C11H6ClF6NO — CID 127051247

IUPAC2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile
SMILESCc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C11H6ClF6NO/c1-5-7(3-2-6(4-19)8(5)12)9(20,10(13,14)15)11(16,17)18/h2-3,20H,1H3
InChIKeyRDHMXEBQSWJUPP-UHFFFAOYSA-N
MW317.62 g/mol
LogP3.83
Rot. Bonds1

About 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile

2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile (PubChem CID 127051247) has the molecular formula C11H6ClF6NO and a molecular weight of 317.62 g/mol. Its IUPAC name is 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile
PubChem CID127051247
Molecular FormulaC11H6ClF6NO
Molecular Weight317.62 g/mol
Exact Mass317.00
IUPAC Name2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile
SMILESCc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C11H6ClF6NO/c1-5-7(3-2-6(4-19)8(5)12)9(20,10(13,14)15)11(16,17)18/h2-3,20H,1H3
InChIKeyRDHMXEBQSWJUPP-UHFFFAOYSA-N
XLogP3.83
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile (CID 127051247) is 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile is Cc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile?
The InChIKey is RDHMXEBQSWJUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF6NO/c1-5-7(3-2-6(4-19)8(5)12)9(20,10(13,14)15)11(16,17)18/h2-3,20H,1H3.
What are the key properties of 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile?
2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile has a molecular weight of 317.62 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylbenzonitrile is sourced from PubChem (CID 127051247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).