4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline

C12H16F3N — CID 177190079

IUPAC4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline
SMILESCCC(C)c1ccc(NC)cc1C(F)(F)F
InChIInChI=1S/C12H16F3N/c1-4-8(2)10-6-5-9(16-3)7-11(10)12(13,14)15/h5-8,16H,4H2,1-3H3
InChIKeyLUGXLBURQOXJTP-UHFFFAOYSA-N
MW231.26 g/mol
LogP4.26
Rot. Bonds3

About 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline

4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 177190079) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline
PubChem CID177190079
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline
SMILESCCC(C)c1ccc(NC)cc1C(F)(F)F
InChIInChI=1S/C12H16F3N/c1-4-8(2)10-6-5-9(16-3)7-11(10)12(13,14)15/h5-8,16H,4H2,1-3H3
InChIKeyLUGXLBURQOXJTP-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline (CID 177190079) is 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline is CCC(C)c1ccc(NC)cc1C(F)(F)F.
What is the InChIKey of 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is LUGXLBURQOXJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-4-8(2)10-6-5-9(16-3)7-11(10)12(13,14)15/h5-8,16H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline?
4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline has a molecular weight of 231.26 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 177190079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).