4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C18H12F3N3O2 — CID 90041750

IUPAC4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)15-8-9-22-17(24-15)23-14-3-1-2-13(10-14)11-4-6-12(7-5-11)16(25)26/h1-10H,(H,25,26)(H,22,23,24)
InChIKeyNSUPONBVYMKBMO-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.60
Rot. Bonds4

About 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 90041750) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID90041750
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)15-8-9-22-17(24-15)23-14-3-1-2-13(10-14)11-4-6-12(7-5-11)16(25)26/h1-10H,(H,25,26)(H,22,23,24)
InChIKeyNSUPONBVYMKBMO-UHFFFAOYSA-N
XLogP4.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 90041750) is 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is NSUPONBVYMKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)15-8-9-22-17(24-15)23-14-3-1-2-13(10-14)11-4-6-12(7-5-11)16(25)26/h1-10H,(H,25,26)(H,22,23,24).
What are the key properties of 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 359.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 90041750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).