4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile

C19H15Cl2FN2OS — CID 134379164

IUPAC4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
SMILESC=C1CN(S(=O)c2ccc(Cl)cc2Cl)CC1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C19H15Cl2FN2OS/c1-12-10-24(26(25)19-5-4-16(20)8-17(19)21)11-15(12)6-13-2-3-14(9-23)18(22)7-13/h2-5,7-8,15H,1,6,10-11H2
InChIKeySNBVDBKJLQUYHN-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.76
Rot. Bonds4

About 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile

4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile (PubChem CID 134379164) has the molecular formula C19H15Cl2FN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
PubChem CID134379164
Molecular FormulaC19H15Cl2FN2OS
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
SMILESC=C1CN(S(=O)c2ccc(Cl)cc2Cl)CC1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C19H15Cl2FN2OS/c1-12-10-24(26(25)19-5-4-16(20)8-17(19)21)11-15(12)6-13-2-3-14(9-23)18(22)7-13/h2-5,7-8,15H,1,6,10-11H2
InChIKeySNBVDBKJLQUYHN-UHFFFAOYSA-N
XLogP4.76
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 134379037
N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide
CID 156743275
5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol
CID 142309622
2-fluoro-4-(nitrosomethyl)benzonitrile
CID 123142497
4-[2-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 115367084
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
CID 163390174
5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol
CID 142309644
4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378665
2-chloro-4-[(3,4-difluorophenyl)methoxy]benzonitrile
CID 102674498
4-chloro-2-cyclopropylbenzonitrile
CID 90240370
sodium 5-chloro-2-cyanobenzenesulfinate
CID 130935143
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile (CID 134379164) is 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile is C=C1CN(S(=O)c2ccc(Cl)cc2Cl)CC1Cc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is SNBVDBKJLQUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2OS/c1-12-10-24(26(25)19-5-4-16(20)8-17(19)21)11-15(12)6-13-2-3-14(9-23)18(22)7-13/h2-5,7-8,15H,1,6,10-11H2.
What are the key properties of 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 409.31 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 134379164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).