2-(1-aminopropyl)-4-(trifluoromethoxy)aniline

C10H13F3N2O — CID 112541231

IUPAC2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
SMILESCCC(N)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C10H13F3N2O/c1-2-8(14)7-5-6(3-4-9(7)15)16-10(11,12)13/h3-5,8H,2,14-15H2,1H3
InChIKeyWJUNDBTUDWSTDN-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.58
Rot. Bonds3

About 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline

2-(1-aminopropyl)-4-(trifluoromethoxy)aniline (PubChem CID 112541231) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
PubChem CID112541231
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
SMILESCCC(N)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C10H13F3N2O/c1-2-8(14)7-5-6(3-4-9(7)15)16-10(11,12)13/h3-5,8H,2,14-15H2,1H3
InChIKeyWJUNDBTUDWSTDN-UHFFFAOYSA-N
XLogP2.58
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
CID 83988086
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-amine
CID 139965810
1-[2-bromo-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 83988951
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
CID 171235861
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
4-amino-3-(1-aminopropyl)phenol
CID 55282942
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 171216239
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-ol
CID 139965700
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline (CID 112541231) is 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline is CCC(N)c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline?
The InChIKey is WJUNDBTUDWSTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-2-8(14)7-5-6(3-4-9(7)15)16-10(11,12)13/h3-5,8H,2,14-15H2,1H3.
What are the key properties of 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline?
2-(1-aminopropyl)-4-(trifluoromethoxy)aniline has a molecular weight of 234.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 112541231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).