4-(5-aminopentoxy)-2-(trifluoromethyl)aniline

C12H17F3N2O — CID 164576758

IUPAC4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
SMILESNCCCCCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)10-8-9(4-5-11(10)17)18-7-3-1-2-6-16/h4-5,8H,1-3,6-7,16-17H2
InChIKeyQECDHEPTIJHBMW-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.80
Rot. Bonds6

About 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline

4-(5-aminopentoxy)-2-(trifluoromethyl)aniline (PubChem CID 164576758) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
PubChem CID164576758
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
SMILESNCCCCCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)10-8-9(4-5-11(10)17)18-7-3-1-2-6-16/h4-5,8H,1-3,6-7,16-17H2
InChIKeyQECDHEPTIJHBMW-UHFFFAOYSA-N
XLogP2.80
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;dihydrochloride
CID 164576757
4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
CID 168997372
4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
CID 28995037
4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
CID 141131986
3-[4-chloro-3-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409125
4-(5-aminopentoxy)-2-methylaniline
CID 164576762
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
4-[2-(dimethylamino)-2-methylpropoxy]-2-(trifluoromethyl)aniline
CID 79679748
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline (CID 164576758) is 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline is NCCCCCOc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline?
The InChIKey is QECDHEPTIJHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c13-12(14,15)10-8-9(4-5-11(10)17)18-7-3-1-2-6-16/h4-5,8H,1-3,6-7,16-17H2.
What are the key properties of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline?
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline has a molecular weight of 262.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 164576758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).