3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid

C16H9ClF3NO4 — CID 155154132

IUPAC3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
SMILESN#Cc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C16H9ClF3NO4/c17-13-6-12(25-16(18,19)20)1-2-14(13)24-8-10-3-9(7-21)4-11(5-10)15(22)23/h1-6H,8H2,(H,22,23)
InChIKeyVUFUGVWTASWJAR-UHFFFAOYSA-N
MW371.70 g/mol
LogP4.39
Rot. Bonds5

About 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid

3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid (PubChem CID 155154132) has the molecular formula C16H9ClF3NO4 and a molecular weight of 371.70 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
PubChem CID155154132
Molecular FormulaC16H9ClF3NO4
Molecular Weight371.70 g/mol
Exact Mass371.02
IUPAC Name3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
SMILESN#Cc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C16H9ClF3NO4/c17-13-6-12(25-16(18,19)20)1-2-14(13)24-8-10-3-9(7-21)4-11(5-10)15(22)23/h1-6H,8H2,(H,22,23)
InChIKeyVUFUGVWTASWJAR-UHFFFAOYSA-N
XLogP4.39
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol
CID 158894386
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
CID 3924196
6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-4-cyanopyridine-2-carboxylic acid
CID 155146083
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
4-[(2-chloro-4-cyanophenoxy)methyl]-N-phenylbenzamide
CID 8977230
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid
CID 155153991
1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930875
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid (CID 155154132) is 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid is N#Cc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid?
The InChIKey is VUFUGVWTASWJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO4/c17-13-6-12(25-16(18,19)20)1-2-14(13)24-8-10-3-9(7-21)4-11(5-10)15(22)23/h1-6H,8H2,(H,22,23).
What are the key properties of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid?
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid has a molecular weight of 371.70 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid is sourced from PubChem (CID 155154132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).