2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid

C21H32F3NO2 — CID 139931890

IUPAC2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
SMILESCCCCCCCCCCCCc1ccc(NCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C21H32F3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18(25-16-20(26)27)15-19(17)21(22,23)24/h13-15,25H,2-12,16H2,1H3,(H,26,27)
InChIKeyJOXPIGHWFXHMID-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.67
Rot. Bonds14

About 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid

2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid (PubChem CID 139931890) has the molecular formula C21H32F3NO2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
PubChem CID139931890
Molecular FormulaC21H32F3NO2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
SMILESCCCCCCCCCCCCc1ccc(NCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C21H32F3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18(25-16-20(26)27)15-19(17)21(22,23)24/h13-15,25H,2-12,16H2,1H3,(H,26,27)
InChIKeyJOXPIGHWFXHMID-UHFFFAOYSA-N
XLogP6.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 154339066
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
2-[4-carbamoyl-3-(trifluoromethyl)anilino]acetic acid
CID 43320600
N-butyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60703977
2-(2-dodecylanilino)acetic acid
CID 22628781
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
(3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid
CID 58725003
(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 91605930
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
3,4-didodecylbenzoic acid
CID 71073316
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466

Frequently Asked Questions

What is the IUPAC name of 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid (CID 139931890) is 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid is CCCCCCCCCCCCc1ccc(NCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid?
The InChIKey is JOXPIGHWFXHMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18(25-16-20(26)27)15-19(17)21(22,23)24/h13-15,25H,2-12,16H2,1H3,(H,26,27).
What are the key properties of 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid?
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid has a molecular weight of 387.49 g/mol, XLogP of 6.67, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 139931890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).