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

C10H4BrClF9NO — CID 89106091

IUPAC4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1OC(F)(F)F
InChIInChI=1S/C10H4BrClF9NO/c11-8(14,15)7(13,9(16,17)18)3-1-4(12)6(22)5(2-3)23-10(19,20)21/h1-2H,22H2
InChIKeyJYCUOCUMLUUHCW-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.54
Rot. Bonds3

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

4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline (PubChem CID 89106091) has the molecular formula C10H4BrClF9NO and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline
PubChem CID89106091
Molecular FormulaC10H4BrClF9NO
Molecular Weight440.49 g/mol
Exact Mass438.90
IUPAC Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1OC(F)(F)F
InChIInChI=1S/C10H4BrClF9NO/c11-8(14,15)7(13,9(16,17)18)3-1-4(12)6(22)5(2-3)23-10(19,20)21/h1-2H,22H2
InChIKeyJYCUOCUMLUUHCW-UHFFFAOYSA-N
XLogP5.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.54
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-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
CID 96536452
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
CID 58297453
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline
CID 129018154
5-chloro-4-iodo-2-(trifluoromethoxy)aniline
CID 130895645
5-bromo-4-chloro-2-(trifluoromethoxy)aniline
CID 121227608
4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol
CID 131138005
2,3,4-tribromo-6-(trifluoromethoxy)aniline
CID 171368143
3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
CID 118807866
1-bromo-2,4-dichloro-5-(trifluoromethoxy)benzene
CID 53217040
1,5-dibromo-2-chloro-4-(trifluoromethoxy)benzene
CID 171006157
2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline
CID 90344335
4-amino-3-bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131623214

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline?
The IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline (CID 89106091) is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline?
The canonical SMILES for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline is Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1OC(F)(F)F.
What is the InChIKey of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline?
The InChIKey is JYCUOCUMLUUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF9NO/c11-8(14,15)7(13,9(16,17)18)3-1-4(12)6(22)5(2-3)23-10(19,20)21/h1-2H,22H2.
What are the key properties of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline?
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline has a molecular weight of 440.49 g/mol, XLogP of 5.54, 3 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-chloro-6-(trifluoromethoxy)aniline is sourced from PubChem (CID 89106091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).