2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile

C10H6Cl2F3NO — CID 127050609

IUPAC2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile
SMILESCC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C10H6Cl2F3NO/c1-9(17,10(13,14)15)6-3-2-5(4-16)7(11)8(6)12/h2-3,17H,1H3
InChIKeyXDPPZKFNSSUCSJ-UHFFFAOYSA-N
MW284.06 g/mol
LogP3.63
Rot. Bonds1

About 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile

2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile (PubChem CID 127050609) has the molecular formula C10H6Cl2F3NO and a molecular weight of 284.06 g/mol. Its IUPAC name is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile
PubChem CID127050609
Molecular FormulaC10H6Cl2F3NO
Molecular Weight284.06 g/mol
Exact Mass282.98
IUPAC Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile
SMILESCC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C10H6Cl2F3NO/c1-9(17,10(13,14)15)6-3-2-5(4-16)7(11)8(6)12/h2-3,17H,1H3
InChIKeyXDPPZKFNSSUCSJ-UHFFFAOYSA-N
XLogP3.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.06
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile (CID 127050609) is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile is CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile?
The InChIKey is XDPPZKFNSSUCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3NO/c1-9(17,10(13,14)15)6-3-2-5(4-16)7(11)8(6)12/h2-3,17H,1H3.
What are the key properties of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile?
2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile has a molecular weight of 284.06 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 127050609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).