(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile

C8Br3F12N — CID 98117638

IUPAC(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile
SMILESN#CC(F)(F)[C@@](F)(Br)C(F)(F)[C@](F)(Br)C(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C8Br3F12N/c9-3(14,2(12,13)1-24)5(16,17)4(10,15)6(18,19)7(20,21)8(11,22)23/t3-,4+/m0/s1
InChIKeyUCYGXOAVOVSJQS-IUYQGCFVSA-N
MW577.78 g/mol
LogP6.16
Rot. Bonds6

About (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile

(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile (PubChem CID 98117638) has the molecular formula C8Br3F12N and a molecular weight of 577.78 g/mol. Its IUPAC name is (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile.

Molecular Properties

Compound Name(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile
PubChem CID98117638
Molecular FormulaC8Br3F12N
Molecular Weight577.78 g/mol
Exact Mass574.74
IUPAC Name(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile
SMILESN#CC(F)(F)[C@@](F)(Br)C(F)(F)[C@](F)(Br)C(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C8Br3F12N/c9-3(14,2(12,13)1-24)5(16,17)4(10,15)6(18,19)7(20,21)8(11,22)23/t3-,4+/m0/s1
InChIKeyUCYGXOAVOVSJQS-IUYQGCFVSA-N
XLogP6.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6-dibromo-1,1,2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-dotriacontafluorohexadecane
CID 152609331
2-bromo-2-fluoropropanedinitrile
CID 134872272
1,1,3-tribromo-1,2,2,3,3-pentafluoropropane
CID 15186175
(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile
CID 98155748
1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane
CID 175577524
2,2-difluoropropanedinitrile
CID 71375051
fluoromethanetricarbonitrile
CID 71372556
2,3,3-trifluoro-2,3-dihydroxypropanenitrile
CID 89493255
3-bromo-2-[3-bromo-1,1,1,3,4,4,5,5,6,6,6-undecafluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1,3,4,4,5,5,6,6,6-undecafluoro-2-(trifluoromethyl)hexane
CID 88521020
2-fluoro-2-methylpropanenitrile
CID 10129896
1-bromo-3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutane
CID 139890181
8-(7-cyano-1,2,3,3,4,4,5,5,6,6,7,7-dodecafluorohept-1-enoxy)-2,2,3,3,4,4,5,5,6,6,7,8-dodecafluorooct-7-enenitrile
CID 173310680

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile?
The IUPAC name of (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile (CID 98117638) is (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile.
What is the SMILES notation for (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile?
The canonical SMILES for (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile is N#CC(F)(F)[C@@](F)(Br)C(F)(F)[C@](F)(Br)C(F)(F)C(F)(F)C(F)(F)Br.
What is the InChIKey of (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile?
The InChIKey is UCYGXOAVOVSJQS-IUYQGCFVSA-N. The full InChI is InChI=1S/C8Br3F12N/c9-3(14,2(12,13)1-24)5(16,17)4(10,15)6(18,19)7(20,21)8(11,22)23/t3-,4+/m0/s1.
What are the key properties of (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile?
(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile has a molecular weight of 577.78 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile is sourced from PubChem (CID 98117638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).