(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile

C6Br2ClF8N — CID 98155748

IUPAC(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile
SMILESN#C[C@](F)(Br)C(F)(F)[C@@](F)(Br)[C@@](F)(Cl)C(F)(F)F
InChIInChI=1S/C6Br2ClF8N/c7-2(10,1-18)5(13,14)3(8,11)4(9,12)6(15,16)17/t2-,3-,4+/m1/s1
InChIKeyUYAKDDDHGRMLKH-JJYYJPOSSA-N
MW433.32 g/mol
LogP4.73
Rot. Bonds3

About (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile

(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile (PubChem CID 98155748) has the molecular formula C6Br2ClF8N and a molecular weight of 433.32 g/mol. Its IUPAC name is (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile.

Molecular Properties

Compound Name(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile
PubChem CID98155748
Molecular FormulaC6Br2ClF8N
Molecular Weight433.32 g/mol
Exact Mass430.80
IUPAC Name(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile
SMILESN#C[C@](F)(Br)C(F)(F)[C@@](F)(Br)[C@@](F)(Cl)C(F)(F)F
InChIInChI=1S/C6Br2ClF8N/c7-2(10,1-18)5(13,14)3(8,11)4(9,12)6(15,16)17/t2-,3-,4+/m1/s1
InChIKeyUYAKDDDHGRMLKH-JJYYJPOSSA-N
XLogP4.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile with MolForge

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Related Compounds

2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid
CID 170873602
2-bromo-2-fluoropropanedinitrile
CID 134872272
3-bromo-1,1,1-trichloro-2,2,3,4,4,4-hexafluorobutane
CID 23236256
2-bromo-1-chloro-1,1,2,3,3,4,4,4-octafluorobutane
CID 154151123
1,1,3-trichloro-1,2,2,3,4,4,4-heptafluorobutane
CID 154303598
(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile
CID 98117638
2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile
CID 139915691
1,3-dibromo-1,4-dichloro-1,2,2,3,4,4-hexafluorobutane
CID 2773961
(1S,3R)-1,3-dibromo-1,4-dichloro-1,2,2,3,4,4-hexafluorobutane
CID 95036366
1,2-dibromo-1,3,4,4-tetrachloro-1,2,3,4-tetrafluorobutane
CID 71436852
2,2,3-tribromo-1,1,1-trichloro-3,4,4,4-tetrafluorobutane
CID 175096082
1-bromo-3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutane
CID 139890181

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile?
The IUPAC name of (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile (CID 98155748) is (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile.
What is the SMILES notation for (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile?
The canonical SMILES for (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile is N#C[C@](F)(Br)C(F)(F)[C@@](F)(Br)[C@@](F)(Cl)C(F)(F)F.
What is the InChIKey of (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile?
The InChIKey is UYAKDDDHGRMLKH-JJYYJPOSSA-N. The full InChI is InChI=1S/C6Br2ClF8N/c7-2(10,1-18)5(13,14)3(8,11)4(9,12)6(15,16)17/t2-,3-,4+/m1/s1.
What are the key properties of (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile?
(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile has a molecular weight of 433.32 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile is sourced from PubChem (CID 98155748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).