3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C18H11F4N3O2 — CID 73294969

IUPAC3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C18H11F4N3O2/c19-13-7-11(6-12(8-13)16(26)27)10-2-1-3-14(9-10)24-17-23-5-4-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyHGSQMMSBTUAJDB-UHFFFAOYSA-N
MW377.30 g/mol
LogP4.74
Rot. Bonds4

About 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73294969) has the molecular formula C18H11F4N3O2 and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73294969
Molecular FormulaC18H11F4N3O2
Molecular Weight377.30 g/mol
Exact Mass377.08
IUPAC Name3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C18H11F4N3O2/c19-13-7-11(6-12(8-13)16(26)27)10-2-1-3-14(9-10)24-17-23-5-4-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyHGSQMMSBTUAJDB-UHFFFAOYSA-N
XLogP4.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23647107
CID 23647107
CID 23647108
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CID 23647254
CID 23647254
CID 23647255
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CID 23647256
CID 23647256
CID 23647257
CID 23647257
CID 23647258
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CID 23647260
CID 23647260

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73294969) is 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is O=C(O)c1cc(F)cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is HGSQMMSBTUAJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O2/c19-13-7-11(6-12(8-13)16(26)27)10-2-1-3-14(9-10)24-17-23-5-4-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25).
What are the key properties of 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 377.30 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73294969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).