2-tert-butyl-4-chloro-6-fluoroaniline

C10H13ClFN — CID 59436675

IUPAC2-tert-butyl-4-chloro-6-fluoroaniline
SMILESCC(C)(C)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C10H13ClFN/c1-10(2,3)7-4-6(11)5-8(12)9(7)13/h4-5H,13H2,1-3H3
InChIKeyKPYHMPISBURQCB-UHFFFAOYSA-N
MW201.67 g/mol
LogP3.36
Rot. Bonds

About 2-tert-butyl-4-chloro-6-fluoroaniline

2-tert-butyl-4-chloro-6-fluoroaniline (PubChem CID 59436675) has the molecular formula C10H13ClFN and a molecular weight of 201.67 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-fluoroaniline.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-fluoroaniline
PubChem CID59436675
Molecular FormulaC10H13ClFN
Molecular Weight201.67 g/mol
Exact Mass201.07
IUPAC Name2-tert-butyl-4-chloro-6-fluoroaniline
SMILESCC(C)(C)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C10H13ClFN/c1-10(2,3)7-4-6(11)5-8(12)9(7)13/h4-5H,13H2,1-3H3
InChIKeyKPYHMPISBURQCB-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tert-butyl-4-chloro-6-fluoroaniline?
The IUPAC name of 2-tert-butyl-4-chloro-6-fluoroaniline (CID 59436675) is 2-tert-butyl-4-chloro-6-fluoroaniline.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-fluoroaniline?
The canonical SMILES for 2-tert-butyl-4-chloro-6-fluoroaniline is CC(C)(C)c1cc(Cl)cc(F)c1N.
What is the InChIKey of 2-tert-butyl-4-chloro-6-fluoroaniline?
The InChIKey is KPYHMPISBURQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN/c1-10(2,3)7-4-6(11)5-8(12)9(7)13/h4-5H,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-6-fluoroaniline?
2-tert-butyl-4-chloro-6-fluoroaniline has a molecular weight of 201.67 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-fluoroaniline is sourced from PubChem (CID 59436675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).