2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline

C10H4BrClF9N — CID 86665276

IUPAC2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H4BrClF9N/c11-4-1-3(2-5(12)6(4)22)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-2H,22H2
InChIKeyRLDSFEDZELWQCK-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.61
Rot. Bonds2

About 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline

2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline (PubChem CID 86665276) has the molecular formula C10H4BrClF9N and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
PubChem CID86665276
Molecular FormulaC10H4BrClF9N
Molecular Weight424.49 g/mol
Exact Mass422.91
IUPAC Name2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H4BrClF9N/c11-4-1-3(2-5(12)6(4)22)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-2H,22H2
InChIKeyRLDSFEDZELWQCK-UHFFFAOYSA-N
XLogP5.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-6-chloro-4-(trifluoromethyl)aniline
CID 737196
4-Bromo-2-chloro-6-(trifluoromethyl)aniline
CID 16217937
2-Bromo-4-chloro-6-(trifluoromethyl)aniline
CID 16218277
(1,1'-Biphenyl)-4,4'-diamine, 3,3'-dibromo-5,5'-dichloro-
CID 151357
2-Bromo-6-chloro-4-(trifluoromethyl)benzenediazonium;tetrafluoroborate
CID 13851618
2-Bromo-6-chloro-4-(trifluoromethyl)benzenediazonium
CID 13851619
N'-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropanimidamide
CID 15509909
2-Chloro-4-(1-bromo-1,1,2,3,3,3-hexafluoro-2-propyl)aniline
CID 23064971
1-Bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene
CID 66524033
2-Bromo-6-chloro-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]aniline
CID 87088086
4-(1-Bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline
CID 89106193
4-(1-Bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline
CID 89106229

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The IUPAC name of 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline (CID 86665276) is 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The canonical SMILES for 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline is Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The InChIKey is RLDSFEDZELWQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF9N/c11-4-1-3(2-5(12)6(4)22)7(13,9(16,17)18)8(14,15)10(19,20)21/h1-2H,22H2.
What are the key properties of 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline has a molecular weight of 424.49 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline is sourced from PubChem (CID 86665276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).