benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine

C27H29FN2O2S — CID 142138037

IUPACbenzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine
SMILESFc1cccc2c1SCCO2.N#Cc1ccccc1.c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C12H17NO.C8H7FOS.C7H5N/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;9-6-2-1-3-7-8(6)11-5-4-10-7;8-6-7-4-2-1-3-5-7/h1-3,6-7H,4-5,8-11H2;1-3H,4-5H2;1-5H
InChIKeyZWBXVVWJDBCSDM-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.03
Rot. Bonds4

About benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine

benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine (PubChem CID 142138037) has the molecular formula C27H29FN2O2S and a molecular weight of 464.61 g/mol. Its IUPAC name is benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine.

Molecular Properties

Compound Namebenzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine
PubChem CID142138037
Molecular FormulaC27H29FN2O2S
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC Namebenzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine
SMILESFc1cccc2c1SCCO2.N#Cc1ccccc1.c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C12H17NO.C8H7FOS.C7H5N/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;9-6-2-1-3-7-8(6)11-5-4-10-7;8-6-7-4-2-1-3-5-7/h1-3,6-7H,4-5,8-11H2;1-3H,4-5H2;1-5H
InChIKeyZWBXVVWJDBCSDM-UHFFFAOYSA-N
XLogP6.03
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 95285974
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683

Frequently Asked Questions

What is the IUPAC name of benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine?
The IUPAC name of benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine (CID 142138037) is benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine.
What is the SMILES notation for benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine?
The canonical SMILES for benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine is Fc1cccc2c1SCCO2.N#Cc1ccccc1.c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine?
The InChIKey is ZWBXVVWJDBCSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C8H7FOS.C7H5N/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;9-6-2-1-3-7-8(6)11-5-4-10-7;8-6-7-4-2-1-3-5-7/h1-3,6-7H,4-5,8-11H2;1-3H,4-5H2;1-5H.
What are the key properties of benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine?
benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine has a molecular weight of 464.61 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine is sourced from PubChem (CID 142138037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).