2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline

C11H7BrF9NO — CID 129037154

IUPAC2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline
SMILESCNc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H7BrF9NO/c1-22-7-5(12)2-4(3-6(7)23-8(13)14)9(15,10(16,17)18)11(19,20)21/h2-3,8,22H,1H3
InChIKeyIOXJLDLJQGNBLZ-UHFFFAOYSA-N
MW420.07 g/mol
LogP5.38
Rot. Bonds4

About 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline

2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline (PubChem CID 129037154) has the molecular formula C11H7BrF9NO and a molecular weight of 420.07 g/mol. Its IUPAC name is 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline.

Molecular Properties

Compound Name2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline
PubChem CID129037154
Molecular FormulaC11H7BrF9NO
Molecular Weight420.07 g/mol
Exact Mass418.96
IUPAC Name2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline
SMILESCNc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H7BrF9NO/c1-22-7-5(12)2-4(3-6(7)23-8(13)14)9(15,10(16,17)18)11(19,20)21/h2-3,8,22H,1H3
InChIKeyIOXJLDLJQGNBLZ-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.07
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
The IUPAC name of 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline (CID 129037154) is 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline.
What is the SMILES notation for 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
The canonical SMILES for 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline is CNc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
The InChIKey is IOXJLDLJQGNBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF9NO/c1-22-7-5(12)2-4(3-6(7)23-8(13)14)9(15,10(16,17)18)11(19,20)21/h2-3,8,22H,1H3.
What are the key properties of 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline has a molecular weight of 420.07 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline is sourced from PubChem (CID 129037154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).