2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol

C22H30F2N2S — CID 167480859

IUPAC2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol
SMILESC=C.CN1CCC(N)CC1C(c1ccc(F)cc1)c1ccc(F)cc1.CS
InChIInChI=1S/C19H22F2N2.C2H4.CH4S/c1-23-11-10-17(22)12-18(23)19(13-2-6-15(20)7-3-13)14-4-8-16(21)9-5-14;2*1-2/h2-9,17-19H,10-12,22H2,1H3;1-2H2;2H,1H3
InChIKeyVFCQMRHMHIMDPM-UHFFFAOYSA-N
MW392.56 g/mol
LogP4.87
Rot. Bonds3

About 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol

2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol (PubChem CID 167480859) has the molecular formula C22H30F2N2S and a molecular weight of 392.56 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol
PubChem CID167480859
Molecular FormulaC22H30F2N2S
Molecular Weight392.56 g/mol
Exact Mass392.21
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol
SMILESC=C.CN1CCC(N)CC1C(c1ccc(F)cc1)c1ccc(F)cc1.CS
InChIInChI=1S/C19H22F2N2.C2H4.CH4S/c1-23-11-10-17(22)12-18(23)19(13-2-6-15(20)7-3-13)14-4-8-16(21)9-5-14;2*1-2/h2-9,17-19H,10-12,22H2,1H3;1-2H2;2H,1H3
InChIKeyVFCQMRHMHIMDPM-UHFFFAOYSA-N
XLogP4.87
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol (CID 167480859) is 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol is C=C.CN1CCC(N)CC1C(c1ccc(F)cc1)c1ccc(F)cc1.CS.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol?
The InChIKey is VFCQMRHMHIMDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2.C2H4.CH4S/c1-23-11-10-17(22)12-18(23)19(13-2-6-15(20)7-3-13)14-4-8-16(21)9-5-14;2*1-2/h2-9,17-19H,10-12,22H2,1H3;1-2H2;2H,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol?
2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol has a molecular weight of 392.56 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;ethene;methanethiol is sourced from PubChem (CID 167480859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).