2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile

C32H17Cl2F8N5O5 — CID 157496751

IUPAC2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCn1c(COc2cc(Cl)c(C#N)cc2-c2cc(OC(F)(F)F)ccc2F)n[nH]c1=O.N#Cc1cc(-c2cc(OC(F)(F)F)ccc2F)c(O)cc1Cl
InChIInChI=1S/C18H11ClF4N4O3.C14H6ClF4NO2/c1-27-16(25-26-17(27)28)8-29-15-6-13(19)9(7-24)4-12(15)11-5-10(2-3-14(11)20)30-18(21,22)23;15-11-5-13(21)10(3-7(11)6-20)9-4-8(1-2-12(9)16)22-14(17,18)19/h2-6H,8H2,1H3,(H,26,28);1-5,21H
InChIKeyBXXRXATVIMKWMO-UHFFFAOYSA-N
MW774.41 g/mol
LogP8.54
Rot. Bonds7

About 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile

2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile (PubChem CID 157496751) has the molecular formula C32H17Cl2F8N5O5 and a molecular weight of 774.41 g/mol. Its IUPAC name is 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile
PubChem CID157496751
Molecular FormulaC32H17Cl2F8N5O5
Molecular Weight774.41 g/mol
Exact Mass773.05
IUPAC Name2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCn1c(COc2cc(Cl)c(C#N)cc2-c2cc(OC(F)(F)F)ccc2F)n[nH]c1=O.N#Cc1cc(-c2cc(OC(F)(F)F)ccc2F)c(O)cc1Cl
InChIInChI=1S/C18H11ClF4N4O3.C14H6ClF4NO2/c1-27-16(25-26-17(27)28)8-29-15-6-13(19)9(7-24)4-12(15)11-5-10(2-3-14(11)20)30-18(21,22)23;15-11-5-13(21)10(3-7(11)6-20)9-4-8(1-2-12(9)16)22-14(17,18)19/h2-6H,8H2,1H3,(H,26,28);1-5,21H
InChIKeyBXXRXATVIMKWMO-UHFFFAOYSA-N
XLogP8.54
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.41
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile (CID 157496751) is 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile is Cn1c(COc2cc(Cl)c(C#N)cc2-c2cc(OC(F)(F)F)ccc2F)n[nH]c1=O.N#Cc1cc(-c2cc(OC(F)(F)F)ccc2F)c(O)cc1Cl.
What is the InChIKey of 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The InChIKey is BXXRXATVIMKWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N4O3.C14H6ClF4NO2/c1-27-16(25-26-17(27)28)8-29-15-6-13(19)9(7-24)4-12(15)11-5-10(2-3-14(11)20)30-18(21,22)23;15-11-5-13(21)10(3-7(11)6-20)9-4-8(1-2-12(9)16)22-14(17,18)19/h2-6H,8H2,1H3,(H,26,28);1-5,21H.
What are the key properties of 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile has a molecular weight of 774.41 g/mol, XLogP of 8.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-hydroxybenzonitrile;2-chloro-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 157496751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).