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

C18H11ClF3N3O2 — CID 118307577

IUPAC2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1Cl
InChIInChI=1S/C18H11ClF3N3O2/c19-14-5-4-11(9-13(14)16(26)27)10-2-1-3-12(8-10)24-17-23-7-6-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyLUJNFQJOIXHGGA-UHFFFAOYSA-N
MW393.75 g/mol
LogP5.26
Rot. Bonds4

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

2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307577) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307577
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1Cl
InChIInChI=1S/C18H11ClF3N3O2/c19-14-5-4-11(9-13(14)16(26)27)10-2-1-3-12(8-10)24-17-23-7-6-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyLUJNFQJOIXHGGA-UHFFFAOYSA-N
XLogP5.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11712649
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CID 11655501
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CID 56946586
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CID 71451643
CID 71451643
CID 71462371
CID 71462371
CID 44390985
CID 44390985
CID 44453828
CID 44453828
CID 44453852
CID 44453852
CID 72199464
CID 72199464
CID 145963006
CID 145963006
CID 164614684
CID 164614684
CID 56968470
CID 56968470

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307577) is 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is LUJNFQJOIXHGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c19-14-5-4-11(9-13(14)16(26)27)10-2-1-3-12(8-10)24-17-23-7-6-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25).
What are the key properties of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 393.75 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).