4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile

C23H21F4NO4S — CID 146397699

IUPAC4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C23H21F4NO4S/c24-20-11-16(13-28)1-3-18(20)17-2-4-21(19(12-17)23(25,26)27)33(29,30)14-15-5-7-22(8-6-15)31-9-10-32-22/h1-4,11-12,15H,5-10,14H2
InChIKeyIMMHFPIBKCNBDC-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.09
Rot. Bonds4

About 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile

4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile (PubChem CID 146397699) has the molecular formula C23H21F4NO4S and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile
PubChem CID146397699
Molecular FormulaC23H21F4NO4S
Molecular Weight483.48 g/mol
Exact Mass483.11
IUPAC Name4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C23H21F4NO4S/c24-20-11-16(13-28)1-3-18(20)17-2-4-21(19(12-17)23(25,26)27)33(29,30)14-15-5-7-22(8-6-15)31-9-10-32-22/h1-4,11-12,15H,5-10,14H2
InChIKeyIMMHFPIBKCNBDC-UHFFFAOYSA-N
XLogP5.09
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 167680938
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
CID 146397627
8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397646
3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile
CID 153404221
1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene
CID 167540289
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153404229
4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile
CID 166027388
(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66601917
4-(4-cyano-2-fluorophenyl)benzenesulfinate
CID 146397712
4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
CID 19984622
1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
CID 155231653
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
CID 172914670

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile (CID 146397699) is 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile is N#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile?
The InChIKey is IMMHFPIBKCNBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO4S/c24-20-11-16(13-28)1-3-18(20)17-2-4-21(19(12-17)23(25,26)27)33(29,30)14-15-5-7-22(8-6-15)31-9-10-32-22/h1-4,11-12,15H,5-10,14H2.
What are the key properties of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile?
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile has a molecular weight of 483.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 146397699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).