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

C11H8BrF8NO — CID 129018154

IUPAC4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)Br)cc(OC(F)F)c1N
InChIInChI=1S/C11H8BrF8NO/c1-4-2-5(3-6(7(4)21)22-8(13)14)9(15,10(12,16)17)11(18,19)20/h2-3,8H,21H2,1H3
InChIKeyVTDHYALIVNSNEZ-UHFFFAOYSA-N
MW402.08 g/mol
LogP4.89
Rot. Bonds4

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

4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline (PubChem CID 129018154) has the molecular formula C11H8BrF8NO and a molecular weight of 402.08 g/mol. Its IUPAC name is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline.

Molecular Properties

Compound Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline
PubChem CID129018154
Molecular FormulaC11H8BrF8NO
Molecular Weight402.08 g/mol
Exact Mass400.97
IUPAC Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)Br)cc(OC(F)F)c1N
InChIInChI=1S/C11H8BrF8NO/c1-4-2-5(3-6(7(4)21)22-8(13)14)9(15,10(12,16)17)11(18,19)20/h2-3,8H,21H2,1H3
InChIKeyVTDHYALIVNSNEZ-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.08
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)aniline;4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)aniline
CID 158642644
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline
CID 89106091
2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
CID 87192436
2-methoxy-6-methyl-4-(trifluoromethyl)aniline
CID 131484039
2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
CID 96536452
4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride
CID 117071645
3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide
CID 145151900
1-[2-(difluoromethoxy)-6-methyl-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154041
4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 142320411
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline
CID 131404488

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline?
The IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline (CID 129018154) is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline.
What is the SMILES notation for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline?
The canonical SMILES for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline is Cc1cc(C(F)(C(F)(F)F)C(F)(F)Br)cc(OC(F)F)c1N.
What is the InChIKey of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline?
The InChIKey is VTDHYALIVNSNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF8NO/c1-4-2-5(3-6(7(4)21)22-8(13)14)9(15,10(12,16)17)11(18,19)20/h2-3,8H,21H2,1H3.
What are the key properties of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline?
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline has a molecular weight of 402.08 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline is sourced from PubChem (CID 129018154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).