3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol

C34H23Cl3F6N2O4 — CID 158894386

IUPAC3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol
SMILESCC(=O)c1cc(C#N)cc(CCl)c1.CC(=O)c1cc(C#N)cc(COc2ccc(C(F)(F)F)cc2Cl)c1.Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11ClF3NO2.C10H8ClNO.C7H4ClF3O/c1-10(23)13-5-11(8-22)4-12(6-13)9-24-16-3-2-14(7-15(16)18)17(19,20)21;1-7(13)10-3-8(5-11)2-9(4-10)6-12;8-5-3-4(7(9,10)11)1-2-6(5)12/h2-7H,9H2,1H3;2-4H,5H2,1H3;1-3,12H
InChIKeyJEQOOWXNIQQCCG-UHFFFAOYSA-N
MW743.91 g/mol
LogP10.58
Rot. Bonds6

About 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol

3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol (PubChem CID 158894386) has the molecular formula C34H23Cl3F6N2O4 and a molecular weight of 743.91 g/mol. Its IUPAC name is 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol
PubChem CID158894386
Molecular FormulaC34H23Cl3F6N2O4
Molecular Weight743.91 g/mol
Exact Mass742.06
IUPAC Name3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol
SMILESCC(=O)c1cc(C#N)cc(CCl)c1.CC(=O)c1cc(C#N)cc(COc2ccc(C(F)(F)F)cc2Cl)c1.Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11ClF3NO2.C10H8ClNO.C7H4ClF3O/c1-10(23)13-5-11(8-22)4-12(6-13)9-24-16-3-2-14(7-15(16)18)17(19,20)21;1-7(13)10-3-8(5-11)2-9(4-10)6-12;8-5-3-4(7(9,10)11)1-2-6(5)12/h2-7H,9H2,1H3;2-4H,5H2,1H3;1-3,12H
InChIKeyJEQOOWXNIQQCCG-UHFFFAOYSA-N
XLogP10.58
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
CID 155154132
6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-4-cyanopyridine-2-carboxylic acid
CID 155146083
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
2-chloro-4-(chloromethyl)-1-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 63536063
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895
2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 158148426
2-chloro-1-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)benzene
CID 91658261
2-chloro-4-(trifluoromethyl)phenol
CID 2736603
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol
CID 162208329

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol?
The IUPAC name of 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol (CID 158894386) is 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol.
What is the SMILES notation for 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol?
The canonical SMILES for 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol is CC(=O)c1cc(C#N)cc(CCl)c1.CC(=O)c1cc(C#N)cc(COc2ccc(C(F)(F)F)cc2Cl)c1.Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol?
The InChIKey is JEQOOWXNIQQCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO2.C10H8ClNO.C7H4ClF3O/c1-10(23)13-5-11(8-22)4-12(6-13)9-24-16-3-2-14(7-15(16)18)17(19,20)21;1-7(13)10-3-8(5-11)2-9(4-10)6-12;8-5-3-4(7(9,10)11)1-2-6(5)12/h2-7H,9H2,1H3;2-4H,5H2,1H3;1-3,12H.
What are the key properties of 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol?
3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol has a molecular weight of 743.91 g/mol, XLogP of 10.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol is sourced from PubChem (CID 158894386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).