3,4,5-trichloro-2,6-di(propan-2-yl)aniline

C12H16Cl3N — CID 141053137

IUPAC3,4,5-trichloro-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1c(N)c(C(C)C)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl3N/c1-5(2)7-9(13)11(15)10(14)8(6(3)4)12(7)16/h5-6H,16H2,1-4H3
InChIKeyMNIJPSGSYFOQMR-UHFFFAOYSA-N
MW280.63 g/mol
LogP5.48
Rot. Bonds2

About 3,4,5-trichloro-2,6-di(propan-2-yl)aniline

3,4,5-trichloro-2,6-di(propan-2-yl)aniline (PubChem CID 141053137) has the molecular formula C12H16Cl3N and a molecular weight of 280.63 g/mol. Its IUPAC name is 3,4,5-trichloro-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound Name3,4,5-trichloro-2,6-di(propan-2-yl)aniline
PubChem CID141053137
Molecular FormulaC12H16Cl3N
Molecular Weight280.63 g/mol
Exact Mass279.03
IUPAC Name3,4,5-trichloro-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1c(N)c(C(C)C)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl3N/c1-5(2)7-9(13)11(15)10(14)8(6(3)4)12(7)16/h5-6H,16H2,1-4H3
InChIKeyMNIJPSGSYFOQMR-UHFFFAOYSA-N
XLogP5.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
The IUPAC name of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline (CID 141053137) is 3,4,5-trichloro-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
The canonical SMILES for 3,4,5-trichloro-2,6-di(propan-2-yl)aniline is CC(C)c1c(N)c(C(C)C)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
The InChIKey is MNIJPSGSYFOQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N/c1-5(2)7-9(13)11(15)10(14)8(6(3)4)12(7)16/h5-6H,16H2,1-4H3.
What are the key properties of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
3,4,5-trichloro-2,6-di(propan-2-yl)aniline has a molecular weight of 280.63 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 141053137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).