4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline

C10H12F3NO — CID 89003997

IUPAC4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline
SMILESCOC(C)(c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-9(15-2,10(11,12)13)7-3-5-8(14)6-4-7/h3-6H,14H2,1-2H3
InChIKeySJVSSIYPUJMARQ-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.69
Rot. Bonds2

About 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline

4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline (PubChem CID 89003997) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline
PubChem CID89003997
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline
SMILESCOC(C)(c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-9(15-2,10(11,12)13)7-3-5-8(14)6-4-7/h3-6H,14H2,1-2H3
InChIKeySJVSSIYPUJMARQ-UHFFFAOYSA-N
XLogP2.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline?
The IUPAC name of 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline (CID 89003997) is 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline?
The canonical SMILES for 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline is COC(C)(c1ccc(N)cc1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline?
The InChIKey is SJVSSIYPUJMARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-9(15-2,10(11,12)13)7-3-5-8(14)6-4-7/h3-6H,14H2,1-2H3.
What are the key properties of 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline?
4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline has a molecular weight of 219.21 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2-methoxypropan-2-yl)aniline is sourced from PubChem (CID 89003997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).