2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol

C26H44FNS — CID 143934339

IUPAC2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol
SMILESC.CC.CC.CCCCC1CCC(c2cccc(F)c2)N1.Cc1ccc(S)cc1
InChIInChI=1S/C14H20FN.C7H8S.2C2H6.CH4/c1-2-3-7-13-8-9-14(16-13)11-5-4-6-12(15)10-11;1-6-2-4-7(8)5-3-6;2*1-2;/h4-6,10,13-14,16H,2-3,7-9H2,1H3;2-5,8H,1H3;2*1-2H3;1H4
InChIKeyNTXYQMFASBIGPB-UHFFFAOYSA-N
MW421.71 g/mol
LogP8.78
Rot. Bonds4

About 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol

2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol (PubChem CID 143934339) has the molecular formula C26H44FNS and a molecular weight of 421.71 g/mol. Its IUPAC name is 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol.

Molecular Properties

Compound Name2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol
PubChem CID143934339
Molecular FormulaC26H44FNS
Molecular Weight421.71 g/mol
Exact Mass421.32
IUPAC Name2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol
SMILESC.CC.CC.CCCCC1CCC(c2cccc(F)c2)N1.Cc1ccc(S)cc1
InChIInChI=1S/C14H20FN.C7H8S.2C2H6.CH4/c1-2-3-7-13-8-9-14(16-13)11-5-4-6-12(15)10-11;1-6-2-4-7(8)5-3-6;2*1-2;/h4-6,10,13-14,16H,2-3,7-9H2,1H3;2-5,8H,1H3;2*1-2H3;1H4
InChIKeyNTXYQMFASBIGPB-UHFFFAOYSA-N
XLogP8.78
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidine
CID 134199954
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidine
CID 138494273
[2-(3-fluorophenyl)-5-propylpyrrolidin-1-yl] thiohypoiodite;4-methylbenzenethiol
CID 143934296
1-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-3-fluorobenzene
CID 139725252
ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 131887910
2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol
CID 143934346
(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidine
CID 138487672
2-hexyl-6-phenylpiperidine
CID 102584089
4-[(5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]-4-methylpentan-1-ol
CID 155132828
(2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine
CID 146633643
3-(3-fluorophenyl)azetidine;heptane;hydrochloride
CID 175294675
(S)-(3-fluorophenyl)-[(2R,5R)-5-propylpyrrolidin-2-yl]methanol
CID 138473395

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol?
The IUPAC name of 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol (CID 143934339) is 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol.
What is the SMILES notation for 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol?
The canonical SMILES for 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol is C.CC.CC.CCCCC1CCC(c2cccc(F)c2)N1.Cc1ccc(S)cc1.
What is the InChIKey of 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol?
The InChIKey is NTXYQMFASBIGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN.C7H8S.2C2H6.CH4/c1-2-3-7-13-8-9-14(16-13)11-5-4-6-12(15)10-11;1-6-2-4-7(8)5-3-6;2*1-2;/h4-6,10,13-14,16H,2-3,7-9H2,1H3;2-5,8H,1H3;2*1-2H3;1H4.
What are the key properties of 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol?
2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol has a molecular weight of 421.71 g/mol, XLogP of 8.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(3-fluorophenyl)pyrrolidine;ethane;methane;4-methylbenzenethiol is sourced from PubChem (CID 143934339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).