2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile

C9H5ClF3NO — CID 84797705

IUPAC2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C9H5ClF3NO/c10-7-4-6(9(11,12)13)3-5(1-2-14)8(7)15/h3-4,15H,1H2
InChIKeyXWAAJOZRWPKMQL-UHFFFAOYSA-N
MW235.59 g/mol
LogP3.13
Rot. Bonds1

About 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile

2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 84797705) has the molecular formula C9H5ClF3NO and a molecular weight of 235.59 g/mol. Its IUPAC name is 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID84797705
Molecular FormulaC9H5ClF3NO
Molecular Weight235.59 g/mol
Exact Mass235.00
IUPAC Name2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C9H5ClF3NO/c10-7-4-6(9(11,12)13)3-5(1-2-14)8(7)15/h3-4,15H,1H2
InChIKeyXWAAJOZRWPKMQL-UHFFFAOYSA-N
XLogP3.13
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenol
CID 84690065
2-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84803785
2-chloro-6-[(methoxyamino)methyl]-4-(trifluoromethyl)phenol
CID 117391959
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
2-bromo-6-chloro-4-(trifluoromethyl)phenol
CID 84714200
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18929427
[3-chloro-2,5-bis(trifluoromethyl)phenyl]methanol
CID 119020777
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile
CID 171003810
2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 131168140
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800501
[2-amino-3-chloro-5-(trifluoromethyl)phenyl]methanol
CID 119020502

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile (CID 84797705) is 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is XWAAJOZRWPKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO/c10-7-4-6(9(11,12)13)3-5(1-2-14)8(7)15/h3-4,15H,1H2.
What are the key properties of 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile?
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 235.59 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 84797705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).