N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine

C19H22FNOS — CID 45199839

IUPACN-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(CNCC2(c3cccc(F)c3)CCOC2)cc1
InChIInChI=1S/C19H22FNOS/c1-23-18-7-5-15(6-8-18)12-21-13-19(9-10-22-14-19)16-3-2-4-17(20)11-16/h2-8,11,21H,9-10,12-14H2,1H3
InChIKeyGTQTZFAFQKGDCM-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.00
Rot. Bonds6

About N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine

N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine (PubChem CID 45199839) has the molecular formula C19H22FNOS and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound NameN-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
PubChem CID45199839
Molecular FormulaC19H22FNOS
Molecular Weight331.46 g/mol
Exact Mass331.14
IUPAC NameN-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(CNCC2(c3cccc(F)c3)CCOC2)cc1
InChIInChI=1S/C19H22FNOS/c1-23-18-7-5-15(6-8-18)12-21-13-19(9-10-22-14-19)16-3-2-4-17(20)11-16/h2-8,11,21H,9-10,12-14H2,1H3
InChIKeyGTQTZFAFQKGDCM-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine (CID 45199839) is N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine is CSc1ccc(CNCC2(c3cccc(F)c3)CCOC2)cc1.
What is the InChIKey of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine?
The InChIKey is GTQTZFAFQKGDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNOS/c1-23-18-7-5-15(6-8-18)12-21-13-19(9-10-22-14-19)16-3-2-4-17(20)11-16/h2-8,11,21H,9-10,12-14H2,1H3.
What are the key properties of N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine?
N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine has a molecular weight of 331.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 45199839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).