2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate

C19H10F6N2O4 — CID 159150897

IUPAC2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cccc(C(F)(F)F)c1C#N.N#Cc1c(C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C10H6F3NO2.C9H4F3NO2/c1-16-9(15)6-3-2-4-8(7(6)5-14)10(11,12)13;10-9(11,12)7-3-1-2-5(8(14)15)6(7)4-13/h2-4H,1H3;1-3H,(H,14,15)
InChIKeyKJGTWHFTVBNLJF-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.64
Rot. Bonds2

About 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate

2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate (PubChem CID 159150897) has the molecular formula C19H10F6N2O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
PubChem CID159150897
Molecular FormulaC19H10F6N2O4
Molecular Weight444.29 g/mol
Exact Mass444.05
IUPAC Name2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cccc(C(F)(F)F)c1C#N.N#Cc1c(C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C10H6F3NO2.C9H4F3NO2/c1-16-9(15)6-3-2-4-8(7(6)5-14)10(11,12)13;10-9(11,12)7-3-1-2-5(8(14)15)6(7)4-13/h2-4H,1H3;1-3H,(H,14,15)
InChIKeyKJGTWHFTVBNLJF-UHFFFAOYSA-N
XLogP4.64
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-(trifluoromethyl)benzoate
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CID 55264601
methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168645499
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate?
The IUPAC name of 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate (CID 159150897) is 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate is COC(=O)c1cccc(C(F)(F)F)c1C#N.N#Cc1c(C(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate?
The InChIKey is KJGTWHFTVBNLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2.C9H4F3NO2/c1-16-9(15)6-3-2-4-8(7(6)5-14)10(11,12)13;10-9(11,12)7-3-1-2-5(8(14)15)6(7)4-13/h2-4H,1H3;1-3H,(H,14,15).
What are the key properties of 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate?
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate has a molecular weight of 444.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 159150897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).