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

C20H11BrCl2F16N2O2 — CID 158642644

IUPAC2-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
SMILESNc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)Cl)cc1OC(F)F.Nc1ccc(C(F)(C(F)(F)F)C(F)(F)Cl)cc1OC(F)F
InChIInChI=1S/C10H5BrClF8NO.C10H6ClF8NO/c11-4-1-3(2-5(6(4)21)22-7(13)14)8(15,9(12,16)17)10(18,19)20;11-9(15,16)8(14,10(17,18)19)4-1-2-5(20)6(3-4)21-7(12)13/h1-2,7H,21H2;1-3,7H,20H2
InChIKeyIAOSEPJTUKRWQW-UHFFFAOYSA-N
MW766.10 g/mol
LogP9.62
Rot. Bonds8

About 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

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 (PubChem CID 158642644) has the molecular formula C20H11BrCl2F16N2O2 and a molecular weight of 766.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158642644
Molecular FormulaC20H11BrCl2F16N2O2
Molecular Weight766.10 g/mol
Exact Mass763.91
IUPAC Name2-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
SMILESNc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)Cl)cc1OC(F)F.Nc1ccc(C(F)(C(F)(F)F)C(F)(F)Cl)cc1OC(F)F
InChIInChI=1S/C10H5BrClF8NO.C10H6ClF8NO/c11-4-1-3(2-5(6(4)21)22-7(13)14)8(15,9(12,16)17)10(18,19)20;11-9(15,16)8(14,10(17,18)19)4-1-2-5(20)6(3-4)21-7(12)13/h1-2,7H,21H2;1-3,7H,20H2
InChIKeyIAOSEPJTUKRWQW-UHFFFAOYSA-N
XLogP9.62
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.10
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
CID 87192436
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline
CID 129018154
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 145258328
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
CID 58297453
4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66274535
4-chloro-2-(difluoromethoxy)aniline
CID 19439738
2-(difluoromethoxy)-4-(trifluoromethoxy)aniline
CID 134617226
5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline
CID 131404488
2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215606
2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid
CID 159479333
2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline
CID 140535144
3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide
CID 145151900

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)Cl)cc1OC(F)F.Nc1ccc(C(F)(C(F)(F)F)C(F)(F)Cl)cc1OC(F)F.
What is the InChIKey of 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?
The InChIKey is IAOSEPJTUKRWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClF8NO.C10H6ClF8NO/c11-4-1-3(2-5(6(4)21)22-7(13)14)8(15,9(12,16)17)10(18,19)20;11-9(15,16)8(14,10(17,18)19)4-1-2-5(20)6(3-4)21-7(12)13/h1-2,7H,21H2;1-3,7H,20H2.
What are the key properties of 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?
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 has a molecular weight of 766.10 g/mol, XLogP of 9.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158642644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).