4-(4-methylpentoxy)-2-(trifluoromethyl)aniline

C13H18F3NO — CID 28995037

IUPAC4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
SMILESCC(C)CCCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-9(2)4-3-7-18-10-5-6-12(17)11(8-10)13(14,15)16/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyKPYWDTGKXJORID-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.10
Rot. Bonds5

About 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline

4-(4-methylpentoxy)-2-(trifluoromethyl)aniline (PubChem CID 28995037) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
PubChem CID28995037
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
SMILESCC(C)CCCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-9(2)4-3-7-18-10-5-6-12(17)11(8-10)13(14,15)16/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyKPYWDTGKXJORID-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
CID 164576758
4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
CID 168997372
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride
CID 164576757
4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
CID 141131986
1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
CID 157010587
4-[2-(dimethylamino)-2-methylpropoxy]-2-(trifluoromethyl)aniline
CID 79679748
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane
CID 169031056
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-amino-N-(4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 63004218

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline (CID 28995037) is 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline is CC(C)CCCOc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline?
The InChIKey is KPYWDTGKXJORID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9(2)4-3-7-18-10-5-6-12(17)11(8-10)13(14,15)16/h5-6,8-9H,3-4,7,17H2,1-2H3.
What are the key properties of 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline?
4-(4-methylpentoxy)-2-(trifluoromethyl)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentoxy)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 28995037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).