2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline

C12H13Cl2F3N2 — CID 82833045

IUPAC2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESNc1c(Cl)cc(CN(CC(F)(F)F)C2CC2)cc1Cl
InChIInChI=1S/C12H13Cl2F3N2/c13-9-3-7(4-10(14)11(9)18)5-19(8-1-2-8)6-12(15,16)17/h3-4,8H,1-2,5-6,18H2
InChIKeyQBXDXZIHNQSZJL-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.10
Rot. Bonds4

About 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline

2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline (PubChem CID 82833045) has the molecular formula C12H13Cl2F3N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
PubChem CID82833045
Molecular FormulaC12H13Cl2F3N2
Molecular Weight313.15 g/mol
Exact Mass312.04
IUPAC Name2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESNc1c(Cl)cc(CN(CC(F)(F)F)C2CC2)cc1Cl
InChIInChI=1S/C12H13Cl2F3N2/c13-9-3-7(4-10(14)11(9)18)5-19(8-1-2-8)6-12(15,16)17/h3-4,8H,1-2,5-6,18H2
InChIKeyQBXDXZIHNQSZJL-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The IUPAC name of 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline (CID 82833045) is 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline is Nc1c(Cl)cc(CN(CC(F)(F)F)C2CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The InChIKey is QBXDXZIHNQSZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3N2/c13-9-3-7(4-10(14)11(9)18)5-19(8-1-2-8)6-12(15,16)17/h3-4,8H,1-2,5-6,18H2.
What are the key properties of 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline has a molecular weight of 313.15 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline is sourced from PubChem (CID 82833045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).