2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline

C11H14F2IN — CID 129197941

IUPAC2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline
SMILESCc1c(F)c(I)c(F)c(N)c1C(C)(C)C
InChIInChI=1S/C11H14F2IN/c1-5-6(11(2,3)4)10(15)8(13)9(14)7(5)12/h15H2,1-4H3
InChIKeyOSSJAURQPPOFIB-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.76
Rot. Bonds

About 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline

2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline (PubChem CID 129197941) has the molecular formula C11H14F2IN and a molecular weight of 325.14 g/mol. Its IUPAC name is 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline.

Molecular Properties

Compound Name2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline
PubChem CID129197941
Molecular FormulaC11H14F2IN
Molecular Weight325.14 g/mol
Exact Mass325.01
IUPAC Name2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline
SMILESCc1c(F)c(I)c(F)c(N)c1C(C)(C)C
InChIInChI=1S/C11H14F2IN/c1-5-6(11(2,3)4)10(15)8(13)9(14)7(5)12/h15H2,1-4H3
InChIKeyOSSJAURQPPOFIB-UHFFFAOYSA-N
XLogP3.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline?
The IUPAC name of 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline (CID 129197941) is 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline.
What is the SMILES notation for 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline?
The canonical SMILES for 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline is Cc1c(F)c(I)c(F)c(N)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline?
The InChIKey is OSSJAURQPPOFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2IN/c1-5-6(11(2,3)4)10(15)8(13)9(14)7(5)12/h15H2,1-4H3.
What are the key properties of 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline?
2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline has a molecular weight of 325.14 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline is sourced from PubChem (CID 129197941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).