2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline

C11H11F4N — CID 177009503

IUPAC2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline
SMILESC=CCc1cc(C)c(C(F)(F)F)c(N)c1F
InChIInChI=1S/C11H11F4N/c1-3-4-7-5-6(2)8(11(13,14)15)10(16)9(7)12/h3,5H,1,4,16H2,2H3
InChIKeyTZKBJXKHJSCNRK-UHFFFAOYSA-N
MW233.21 g/mol
LogP3.46
Rot. Bonds2

About 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline

2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline (PubChem CID 177009503) has the molecular formula C11H11F4N and a molecular weight of 233.21 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline
PubChem CID177009503
Molecular FormulaC11H11F4N
Molecular Weight233.21 g/mol
Exact Mass233.08
IUPAC Name2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline
SMILESC=CCc1cc(C)c(C(F)(F)F)c(N)c1F
InChIInChI=1S/C11H11F4N/c1-3-4-7-5-6(2)8(11(13,14)15)10(16)9(7)12/h3,5H,1,4,16H2,2H3
InChIKeyTZKBJXKHJSCNRK-UHFFFAOYSA-N
XLogP3.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline (CID 177009503) is 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline is C=CCc1cc(C)c(C(F)(F)F)c(N)c1F.
What is the InChIKey of 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline?
The InChIKey is TZKBJXKHJSCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N/c1-3-4-7-5-6(2)8(11(13,14)15)10(16)9(7)12/h3,5H,1,4,16H2,2H3.
What are the key properties of 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline?
2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline has a molecular weight of 233.21 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3-prop-2-enyl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 177009503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).