4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline

C12H14F3N — CID 174168371

IUPAC4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
SMILESC=C(Nc1ccc(C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-8(2)10-4-6-11(7-5-10)16-9(3)12(13,14)15/h4-8,16H,3H2,1-2H3
InChIKeyOTFVXHGIVQQUQT-UHFFFAOYSA-N
MW229.24 g/mol
LogP4.30
Rot. Bonds3

About 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline

4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline (PubChem CID 174168371) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline.

Molecular Properties

Compound Name4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
PubChem CID174168371
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
SMILESC=C(Nc1ccc(C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-8(2)10-4-6-11(7-5-10)16-9(3)12(13,14)15/h4-8,16H,3H2,1-2H3
InChIKeyOTFVXHGIVQQUQT-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
The IUPAC name of 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline (CID 174168371) is 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline.
What is the SMILES notation for 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
The canonical SMILES for 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline is C=C(Nc1ccc(C(C)C)cc1)C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
The InChIKey is OTFVXHGIVQQUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-8(2)10-4-6-11(7-5-10)16-9(3)12(13,14)15/h4-8,16H,3H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline has a molecular weight of 229.24 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline is sourced from PubChem (CID 174168371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).