2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline

C12H17F3N2O — CID 83988086

IUPAC2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)CC(N)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H17F3N2O/c1-7(2)5-11(17)9-6-8(3-4-10(9)16)18-12(13,14)15/h3-4,6-7,11H,5,16-17H2,1-2H3
InChIKeyAPKOFISHPIDEBC-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.21
Rot. Bonds4

About 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline

2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline (PubChem CID 83988086) has the molecular formula C12H17F3N2O and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
PubChem CID83988086
Molecular FormulaC12H17F3N2O
Molecular Weight262.28 g/mol
Exact Mass262.13
IUPAC Name2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)CC(N)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H17F3N2O/c1-7(2)5-11(17)9-6-8(3-4-10(9)16)18-12(13,14)15/h3-4,6-7,11H,5,16-17H2,1-2H3
InChIKeyAPKOFISHPIDEBC-UHFFFAOYSA-N
XLogP3.21
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.21
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-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171236205
2-(1-amino-3-methylbutyl)-4-(2-methylpropoxy)aniline
CID 83988070
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 171214035
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-amine
CID 139965810
1-[2-bromo-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 83988951
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline (CID 83988086) is 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline is CC(C)CC(N)c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline?
The InChIKey is APKOFISHPIDEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-7(2)5-11(17)9-6-8(3-4-10(9)16)18-12(13,14)15/h3-4,6-7,11H,5,16-17H2,1-2H3.
What are the key properties of 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline?
2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline has a molecular weight of 262.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 83988086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).