2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C13H6ClF6N3O2 — CID 87518431

IUPAC2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H6ClF6N3O2/c14-7-3-5(12(15,16)17)1-2-8(7)22-11-21-4-6(10(24)25)9(23-11)13(18,19)20/h1-4H,(H,24,25)(H,21,22,23)
InChIKeyHORVJUWEDVVEAA-UHFFFAOYSA-N
MW385.65 g/mol
LogP4.61
Rot. Bonds3

About 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 87518431) has the molecular formula C13H6ClF6N3O2 and a molecular weight of 385.65 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID87518431
Molecular FormulaC13H6ClF6N3O2
Molecular Weight385.65 g/mol
Exact Mass385.01
IUPAC Name2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H6ClF6N3O2/c14-7-3-5(12(15,16)17)1-2-8(7)22-11-21-4-6(10(24)25)9(23-11)13(18,19)20/h1-4H,(H,24,25)(H,21,22,23)
InChIKeyHORVJUWEDVVEAA-UHFFFAOYSA-N
XLogP4.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620655
2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68621429
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719747
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
2,5-dichloro-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632211
5-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 55233325
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 62945715
3-[2-chloro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062553

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 87518431) is 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Nc2ccc(C(F)(F)F)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is HORVJUWEDVVEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF6N3O2/c14-7-3-5(12(15,16)17)1-2-8(7)22-11-21-4-6(10(24)25)9(23-11)13(18,19)20/h1-4H,(H,24,25)(H,21,22,23).
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 385.65 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 87518431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).