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

C10H7BrF7N — CID 88531199

IUPAC2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C10H7BrF7N/c1-4-2-5(3-6(11)7(4)19)8(12,9(13,14)15)10(16,17)18/h2-3H,19H2,1H3
InChIKeyPLSVLVAJUFTDOY-UHFFFAOYSA-N
MW354.06 g/mol
LogP4.63
Rot. Bonds1

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

2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline (PubChem CID 88531199) has the molecular formula C10H7BrF7N and a molecular weight of 354.06 g/mol. Its IUPAC name is 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline.

Molecular Properties

Compound Name2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
PubChem CID88531199
Molecular FormulaC10H7BrF7N
Molecular Weight354.06 g/mol
Exact Mass352.97
IUPAC Name2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C10H7BrF7N/c1-4-2-5(3-6(11)7(4)19)8(12,9(13,14)15)10(16,17)18/h2-3H,19H2,1H3
InChIKeyPLSVLVAJUFTDOY-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.06
LogP ≤ 54.63
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-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline?
The IUPAC name of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline (CID 88531199) is 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline.
What is the SMILES notation for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline?
The canonical SMILES for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N.
What is the InChIKey of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline?
The InChIKey is PLSVLVAJUFTDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF7N/c1-4-2-5(3-6(11)7(4)19)8(12,9(13,14)15)10(16,17)18/h2-3H,19H2,1H3.
What are the key properties of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline?
2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline has a molecular weight of 354.06 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline is sourced from PubChem (CID 88531199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).