4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline

C11H12BrF4N — CID 29005260

IUPAC4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline
SMILESCc1cc(Br)cc(C)c1NCC(F)(F)C(F)F
InChIInChI=1S/C11H12BrF4N/c1-6-3-8(12)4-7(2)9(6)17-5-11(15,16)10(13)14/h3-4,10,17H,5H2,1-2H3
InChIKeyBGCMSTOFRZKELG-UHFFFAOYSA-N
MW314.12 g/mol
LogP4.38
Rot. Bonds4

About 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline

4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline (PubChem CID 29005260) has the molecular formula C11H12BrF4N and a molecular weight of 314.12 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline
PubChem CID29005260
Molecular FormulaC11H12BrF4N
Molecular Weight314.12 g/mol
Exact Mass313.01
IUPAC Name4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline
SMILESCc1cc(Br)cc(C)c1NCC(F)(F)C(F)F
InChIInChI=1S/C11H12BrF4N/c1-6-3-8(12)4-7(2)9(6)17-5-11(15,16)10(13)14/h3-4,10,17H,5H2,1-2H3
InChIKeyBGCMSTOFRZKELG-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
The IUPAC name of 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline (CID 29005260) is 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline.
What is the SMILES notation for 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
The canonical SMILES for 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline is Cc1cc(Br)cc(C)c1NCC(F)(F)C(F)F.
What is the InChIKey of 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
The InChIKey is BGCMSTOFRZKELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4N/c1-6-3-8(12)4-7(2)9(6)17-5-11(15,16)10(13)14/h3-4,10,17H,5H2,1-2H3.
What are the key properties of 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline has a molecular weight of 314.12 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline is sourced from PubChem (CID 29005260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).