2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid

C10H4F5NO3 — CID 119011253

IUPAC2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
SMILESN#Cc1c(OC(F)(F)F)cc(C(F)F)cc1C(=O)O
InChIInChI=1S/C10H4F5NO3/c11-8(12)4-1-5(9(17)18)6(3-16)7(2-4)19-10(13,14)15/h1-2,8H,(H,17,18)
InChIKeyZCAMJSMRGUTNBF-UHFFFAOYSA-N
MW281.14 g/mol
LogP3.09
Rot. Bonds3

About 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid

2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid (PubChem CID 119011253) has the molecular formula C10H4F5NO3 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
PubChem CID119011253
Molecular FormulaC10H4F5NO3
Molecular Weight281.14 g/mol
Exact Mass281.01
IUPAC Name2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
SMILESN#Cc1c(OC(F)(F)F)cc(C(F)F)cc1C(=O)O
InChIInChI=1S/C10H4F5NO3/c11-8(12)4-1-5(9(17)18)6(3-16)7(2-4)19-10(13,14)15/h1-2,8H,(H,17,18)
InChIKeyZCAMJSMRGUTNBF-UHFFFAOYSA-N
XLogP3.09
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid
CID 158321792
2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid
CID 118993148
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
CID 119008884
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582
2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
CID 118799492
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917
2-amino-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 119001123
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid (CID 119011253) is 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid is N#Cc1c(OC(F)(F)F)cc(C(F)F)cc1C(=O)O.
What is the InChIKey of 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid?
The InChIKey is ZCAMJSMRGUTNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO3/c11-8(12)4-1-5(9(17)18)6(3-16)7(2-4)19-10(13,14)15/h1-2,8H,(H,17,18).
What are the key properties of 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid?
2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid has a molecular weight of 281.14 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 119011253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).