3-butan-2-yl-2,5,6-trifluoro-4-methylaniline

C11H14F3N — CID 167081731

IUPAC3-butan-2-yl-2,5,6-trifluoro-4-methylaniline
SMILESCCC(C)c1c(C)c(F)c(F)c(N)c1F
InChIInChI=1S/C11H14F3N/c1-4-5(2)7-6(3)8(12)10(14)11(15)9(7)13/h5H,4,15H2,1-3H3
InChIKeySWUICMWWDUOQTA-UHFFFAOYSA-N
MW217.23 g/mol
LogP3.51
Rot. Bonds2

About 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline

3-butan-2-yl-2,5,6-trifluoro-4-methylaniline (PubChem CID 167081731) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline.

Molecular Properties

Compound Name3-butan-2-yl-2,5,6-trifluoro-4-methylaniline
PubChem CID167081731
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name3-butan-2-yl-2,5,6-trifluoro-4-methylaniline
SMILESCCC(C)c1c(C)c(F)c(F)c(N)c1F
InChIInChI=1S/C11H14F3N/c1-4-5(2)7-6(3)8(12)10(14)11(15)9(7)13/h5H,4,15H2,1-3H3
InChIKeySWUICMWWDUOQTA-UHFFFAOYSA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline?
The IUPAC name of 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline (CID 167081731) is 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline.
What is the SMILES notation for 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline?
The canonical SMILES for 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline is CCC(C)c1c(C)c(F)c(F)c(N)c1F.
What is the InChIKey of 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline?
The InChIKey is SWUICMWWDUOQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N/c1-4-5(2)7-6(3)8(12)10(14)11(15)9(7)13/h5H,4,15H2,1-3H3.
What are the key properties of 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline?
3-butan-2-yl-2,5,6-trifluoro-4-methylaniline has a molecular weight of 217.23 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2,5,6-trifluoro-4-methylaniline is sourced from PubChem (CID 167081731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).