2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine

C16H24FNO3S — CID 84596613

IUPAC2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine
SMILESCC(CNCC1(S(C)(=O)=O)CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H24FNO3S/c1-13(14-3-5-15(17)6-4-14)11-18-12-16(22(2,19)20)7-9-21-10-8-16/h3-6,13,18H,7-12H2,1-2H3
InChIKeyMYFLXFBHXNMSEV-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.11
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine

2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine (PubChem CID 84596613) has the molecular formula C16H24FNO3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine
PubChem CID84596613
Molecular FormulaC16H24FNO3S
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine
SMILESCC(CNCC1(S(C)(=O)=O)CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H24FNO3S/c1-13(14-3-5-15(17)6-4-14)11-18-12-16(22(2,19)20)7-9-21-10-8-16/h3-6,13,18H,7-12H2,1-2H3
InChIKeyMYFLXFBHXNMSEV-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine (CID 84596613) is 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine is CC(CNCC1(S(C)(=O)=O)CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine?
The InChIKey is MYFLXFBHXNMSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3S/c1-13(14-3-5-15(17)6-4-14)11-18-12-16(22(2,19)20)7-9-21-10-8-16/h3-6,13,18H,7-12H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine?
2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine has a molecular weight of 329.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 84596613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).