[4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile

C22H23Br2F4NO3S — CID 161004379

IUPAC[4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile
SMILESCS(=O)(=O)OCCCC(F)(F)c1ccc(Br)cc1.N#CCCCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrF2N.C11H13BrF2O3S/c12-10-5-3-9(4-6-10)11(13,14)7-1-2-8-15;1-18(15,16)17-8-2-7-11(13,14)9-3-5-10(12)6-4-9/h3-6H,1-2,7H2;3-6H,2,7-8H2,1H3
InChIKeyTWHRZBKHGCPWEF-UHFFFAOYSA-N
MW617.30 g/mol
LogP7.53
Rot. Bonds10

About [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile

[4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile (PubChem CID 161004379) has the molecular formula C22H23Br2F4NO3S and a molecular weight of 617.30 g/mol. Its IUPAC name is [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile.

Molecular Properties

Compound Name[4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile
PubChem CID161004379
Molecular FormulaC22H23Br2F4NO3S
Molecular Weight617.30 g/mol
Exact Mass614.97
IUPAC Name[4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile
SMILESCS(=O)(=O)OCCCC(F)(F)c1ccc(Br)cc1.N#CCCCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrF2N.C11H13BrF2O3S/c12-10-5-3-9(4-6-10)11(13,14)7-1-2-8-15;1-18(15,16)17-8-2-7-11(13,14)9-3-5-10(12)6-4-9/h3-6H,1-2,7H2;3-6H,2,7-8H2,1H3
InChIKeyTWHRZBKHGCPWEF-UHFFFAOYSA-N
XLogP7.53
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.30
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 130295365
4-(4-bromophenyl)sulfonylbutanenitrile
CID 64690379
4,4-difluoro-4-phenylbutanenitrile
CID 116840833
4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
CID 12016773
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile
CID 116840847
1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455927
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine
CID 159613399
3-(4-bromophenyl)sulfanylpropanenitrile
CID 14090121

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile?
The IUPAC name of [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile (CID 161004379) is [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile.
What is the SMILES notation for [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile?
The canonical SMILES for [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile is CS(=O)(=O)OCCCC(F)(F)c1ccc(Br)cc1.N#CCCCC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile?
The InChIKey is TWHRZBKHGCPWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N.C11H13BrF2O3S/c12-10-5-3-9(4-6-10)11(13,14)7-1-2-8-15;1-18(15,16)17-8-2-7-11(13,14)9-3-5-10(12)6-4-9/h3-6H,1-2,7H2;3-6H,2,7-8H2,1H3.
What are the key properties of [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile?
[4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile has a molecular weight of 617.30 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-4,4-difluorobutyl] methanesulfonate;5-(4-bromophenyl)-5,5-difluoropentanenitrile is sourced from PubChem (CID 161004379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).