4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol

C16H26FN3S — CID 169149047

IUPAC4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol
SMILESCS.Nc1ccc(N2CCC(N3CCC(F)C3)CC2)cc1
InChIInChI=1S/C15H22FN3.CH4S/c16-12-5-8-19(11-12)15-6-9-18(10-7-15)14-3-1-13(17)2-4-14;1-2/h1-4,12,15H,5-11,17H2;2H,1H3
InChIKeyURAUMCAABFGQEG-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.83
Rot. Bonds2

About 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol

4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol (PubChem CID 169149047) has the molecular formula C16H26FN3S and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol.

Molecular Properties

Compound Name4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol
PubChem CID169149047
Molecular FormulaC16H26FN3S
Molecular Weight311.47 g/mol
Exact Mass311.18
IUPAC Name4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol
SMILESCS.Nc1ccc(N2CCC(N3CCC(F)C3)CC2)cc1
InChIInChI=1S/C15H22FN3.CH4S/c16-12-5-8-19(11-12)15-6-9-18(10-7-15)14-3-1-13(17)2-4-14;1-2/h1-4,12,15H,5-11,17H2;2H,1H3
InChIKeyURAUMCAABFGQEG-UHFFFAOYSA-N
XLogP2.83
TPSA32.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol?
The IUPAC name of 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol (CID 169149047) is 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol.
What is the SMILES notation for 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol?
The canonical SMILES for 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol is CS.Nc1ccc(N2CCC(N3CCC(F)C3)CC2)cc1.
What is the InChIKey of 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol?
The InChIKey is URAUMCAABFGQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3.CH4S/c16-12-5-8-19(11-12)15-6-9-18(10-7-15)14-3-1-13(17)2-4-14;1-2/h1-4,12,15H,5-11,17H2;2H,1H3.
What are the key properties of 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol?
4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol has a molecular weight of 311.47 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol is sourced from PubChem (CID 169149047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).