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

C10H4BrF10N — CID 58297558

IUPAC2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline
SMILESNc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H4BrF10N/c11-5-2-3(1-4(6(5)22)8(13,14)15)7(12,9(16,17)18)10(19,20)21/h1-2H,22H2
InChIKeyOVNMDSWQBKOQBF-UHFFFAOYSA-N
MW408.03 g/mol
LogP5.34
Rot. Bonds1

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

2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline (PubChem CID 58297558) has the molecular formula C10H4BrF10N and a molecular weight of 408.03 g/mol. Its IUPAC name is 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline
PubChem CID58297558
Molecular FormulaC10H4BrF10N
Molecular Weight408.03 g/mol
Exact Mass406.94
IUPAC Name2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline
SMILESNc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H4BrF10N/c11-5-2-3(1-4(6(5)22)8(13,14)15)7(12,9(16,17)18)10(19,20)21/h1-2H,22H2
InChIKeyOVNMDSWQBKOQBF-UHFFFAOYSA-N
XLogP5.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2,6-xylidine
CID 90549
2-Bromo-4-fluoro-6-methylaniline
CID 2773378
2-Bromo-4,6-dimethylaniline
CID 170579
4-Bromo-2,6-diisopropylaniline
CID 11780114
2-Bromo-4-trifluoromethylaniline
CID 93899
2,6-Dibromo-4-(1-methylethyl)benzenamine
CID 139184
4-Bromo-2,6-diethylaniline
CID 611452
2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
CID 88531199
2-Bromo-3,4,6-trimethylaniline
CID 290575
2-Amino-3,5-dibromobenzotrifluoride
CID 737213
4-Amino-3,5-dibromobenzotrifluoride
CID 144565
2-Bromo-4-fluoro-6-(trifluoromethyl)aniline
CID 7018045

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline (CID 58297558) is 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline is Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline?
The InChIKey is OVNMDSWQBKOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF10N/c11-5-2-3(1-4(6(5)22)8(13,14)15)7(12,9(16,17)18)10(19,20)21/h1-2H,22H2.
What are the key properties of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline?
2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline has a molecular weight of 408.03 g/mol, XLogP of 5.34, 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-(trifluoromethyl)aniline is sourced from PubChem (CID 58297558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).