3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid

C16H11F6NO3 — CID 155291425

IUPAC3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H11F6NO3/c1-26-13-5-2-8(14(24)25)6-12(13)23-11-7-9(15(17,18)19)3-4-10(11)16(20,21)22/h2-7,23H,1H3,(H,24,25)
InChIKeyIPPXIFUTRLJXRX-UHFFFAOYSA-N
MW379.26 g/mol
LogP5.17
Rot. Bonds4

About 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid

3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid (PubChem CID 155291425) has the molecular formula C16H11F6NO3 and a molecular weight of 379.26 g/mol. Its IUPAC name is 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid
PubChem CID155291425
Molecular FormulaC16H11F6NO3
Molecular Weight379.26 g/mol
Exact Mass379.06
IUPAC Name3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H11F6NO3/c1-26-13-5-2-8(14(24)25)6-12(13)23-11-7-9(15(17,18)19)3-4-10(11)16(20,21)22/h2-7,23H,1H3,(H,24,25)
InChIKeyIPPXIFUTRLJXRX-UHFFFAOYSA-N
XLogP5.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.26
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
2-[2-methoxy-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 178064922
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
3-(3,5-dichloroanilino)-4-methoxybenzoic acid
CID 18626152
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid?
The IUPAC name of 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid (CID 155291425) is 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1Nc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid?
The InChIKey is IPPXIFUTRLJXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3/c1-26-13-5-2-8(14(24)25)6-12(13)23-11-7-9(15(17,18)19)3-4-10(11)16(20,21)22/h2-7,23H,1H3,(H,24,25).
What are the key properties of 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid?
3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid has a molecular weight of 379.26 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid is sourced from PubChem (CID 155291425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).