4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid

C27H25F6NO2 — CID 57391939

IUPAC4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCC(C)CCN(Cc1ccc(C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F6NO2/c1-17(2)13-14-34(23-11-9-22(10-12-23)27(31,32)33)16-20-4-3-19(25(35)36)15-24(20)18-5-7-21(8-6-18)26(28,29)30/h3-12,15,17H,13-14,16H2,1-2H3,(H,35,36)
InChIKeyQFHUEOOUDLYORC-UHFFFAOYSA-N
MW509.49 g/mol
LogP8.14
Rot. Bonds8

About 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid

4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 57391939) has the molecular formula C27H25F6NO2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID57391939
Molecular FormulaC27H25F6NO2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCC(C)CCN(Cc1ccc(C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F6NO2/c1-17(2)13-14-34(23-11-9-22(10-12-23)27(31,32)33)16-20-4-3-19(25(35)36)15-24(20)18-5-7-21(8-6-18)26(28,29)30/h3-12,15,17H,13-14,16H2,1-2H3,(H,35,36)
InChIKeyQFHUEOOUDLYORC-UHFFFAOYSA-N
XLogP8.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid (CID 57391939) is 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid is CC(C)CCN(Cc1ccc(C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is QFHUEOOUDLYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO2/c1-17(2)13-14-34(23-11-9-22(10-12-23)27(31,32)33)16-20-4-3-19(25(35)36)15-24(20)18-5-7-21(8-6-18)26(28,29)30/h3-12,15,17H,13-14,16H2,1-2H3,(H,35,36).
What are the key properties of 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid?
4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 509.49 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 57391939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).