4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline

C12H13BrF5N — CID 116534853

IUPAC4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13BrF5N/c1-7(3-2-4-12(16,17)18)19-11-9(14)5-8(13)6-10(11)15/h5-7,19H,2-4H2,1H3
InChIKeyBMDURBVJLYICNV-UHFFFAOYSA-N
MW346.14 g/mol
LogP5.26
Rot. Bonds5

About 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline

4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534853) has the molecular formula C12H13BrF5N and a molecular weight of 346.14 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534853
Molecular FormulaC12H13BrF5N
Molecular Weight346.14 g/mol
Exact Mass345.02
IUPAC Name4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13BrF5N/c1-7(3-2-4-12(16,17)18)19-11-9(14)5-8(13)6-10(11)15/h5-7,19H,2-4H2,1H3
InChIKeyBMDURBVJLYICNV-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.14
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-6-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116535087
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
CID 116534532
3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534048
4-bromo-2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 65467956
2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 103412151
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 65467957
4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
2,6-difluoro-1-N-hexan-2-ylbenzene-1,4-diamine
CID 62196418
4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116533990
4-bromo-2,6-difluoro-N-pentan-3-ylaniline
CID 65469105
3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 81285443
4-propan-2-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534013

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534853) is 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline is CC(CCCC(F)(F)F)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is BMDURBVJLYICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF5N/c1-7(3-2-4-12(16,17)18)19-11-9(14)5-8(13)6-10(11)15/h5-7,19H,2-4H2,1H3.
What are the key properties of 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline?
4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 346.14 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).