2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile

C12H11ClF3NO — CID 127050010

IUPAC2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile
SMILESCCC(O)(c1ccc(C#N)c(Cl)c1C)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c1-3-11(18,12(14,15)16)9-5-4-8(6-17)10(13)7(9)2/h4-5,18H,3H2,1-2H3
InChIKeyQTDRVPQRKBGOSH-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.68
Rot. Bonds2

About 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile

2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile (PubChem CID 127050010) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile
PubChem CID127050010
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile
SMILESCCC(O)(c1ccc(C#N)c(Cl)c1C)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c1-3-11(18,12(14,15)16)9-5-4-8(6-17)10(13)7(9)2/h4-5,18H,3H2,1-2H3
InChIKeyQTDRVPQRKBGOSH-UHFFFAOYSA-N
XLogP3.68
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile (CID 127050010) is 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile is CCC(O)(c1ccc(C#N)c(Cl)c1C)C(F)(F)F.
What is the InChIKey of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile?
The InChIKey is QTDRVPQRKBGOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c1-3-11(18,12(14,15)16)9-5-4-8(6-17)10(13)7(9)2/h4-5,18H,3H2,1-2H3.
What are the key properties of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile?
2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile has a molecular weight of 277.67 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzonitrile is sourced from PubChem (CID 127050010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).