3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline

C11H15F3N2O — CID 129131393

IUPAC3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline
SMILESCOCCC(N)(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-17-6-5-10(16,11(12,13)14)8-3-2-4-9(15)7-8/h2-4,7H,5-6,15-16H2,1H3
InChIKeyVHKQONCWWBBZBW-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.02
Rot. Bonds4

About 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline

3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline (PubChem CID 129131393) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline.

Molecular Properties

Compound Name3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline
PubChem CID129131393
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline
SMILESCOCCC(N)(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-17-6-5-10(16,11(12,13)14)8-3-2-4-9(15)7-8/h2-4,7H,5-6,15-16H2,1H3
InChIKeyVHKQONCWWBBZBW-UHFFFAOYSA-N
XLogP2.02
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.02
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

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CID 175509279
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CID 105433528
3-[(2R)-2-aminobutan-2-yl]aniline
CID 131128672
3-N,3-N-bis(2-methoxyethyl)benzene-1,3-diamine
CID 43587927
3-tert-butylaniline;hydrobromide
CID 155928054
aniline;3-(trifluoromethyl)aniline
CID 160634583
2-amino-3,3,3-trifluoro-2-(3-methylphenyl)propan-1-ol
CID 130021958
2-(3-aminophenyl)-2-fluoropropanoate
CID 86640274
1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol
CID 141417035
4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
CID 166839779
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 61444424

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline?
The IUPAC name of 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline (CID 129131393) is 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline.
What is the SMILES notation for 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline?
The canonical SMILES for 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline is COCCC(N)(c1cccc(N)c1)C(F)(F)F.
What is the InChIKey of 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline?
The InChIKey is VHKQONCWWBBZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-17-6-5-10(16,11(12,13)14)8-3-2-4-9(15)7-8/h2-4,7H,5-6,15-16H2,1H3.
What are the key properties of 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline?
3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline has a molecular weight of 248.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline is sourced from PubChem (CID 129131393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).