N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline

C12H14F3N — CID 107907236

IUPACN-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline
SMILESC=CC(C)Nc1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C12H14F3N/c1-4-9(3)16-11-7-10(12(13,14)15)6-5-8(11)2/h4-7,9,16H,1H2,2-3H3
InChIKeyNOOQWILLHHMVKZ-UHFFFAOYSA-N
MW229.24 g/mol
LogP4.00
Rot. Bonds3

About N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline

N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline (PubChem CID 107907236) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline
PubChem CID107907236
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC NameN-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline
SMILESC=CC(C)Nc1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C12H14F3N/c1-4-9(3)16-11-7-10(12(13,14)15)6-5-8(11)2/h4-7,9,16H,1H2,2-3H3
InChIKeyNOOQWILLHHMVKZ-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline?
The IUPAC name of N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline (CID 107907236) is N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline?
The canonical SMILES for N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline is C=CC(C)Nc1cc(C(F)(F)F)ccc1C.
What is the InChIKey of N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline?
The InChIKey is NOOQWILLHHMVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-4-9(3)16-11-7-10(12(13,14)15)6-5-8(11)2/h4-7,9,16H,1H2,2-3H3.
What are the key properties of N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline?
N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline has a molecular weight of 229.24 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 107907236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).