(1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine

C16H24FNO3S — CID 124882685

IUPAC(1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
SMILESCCOC1CC(CN[C@H](C)c2ccc(S(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C16H24FNO3S/c1-4-21-14-7-12(8-14)10-18-11(2)13-5-6-16(15(17)9-13)22(3,19)20/h5-6,9,11-12,14,18H,4,7-8,10H2,1-3H3/t11-,12?,14?/m1/s1
InChIKeyRKWLSLZAXVHALC-LKSINWNRSA-N
MW329.44 g/mol
LogP2.69
Rot. Bonds7

About (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine

(1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine (PubChem CID 124882685) has the molecular formula C16H24FNO3S and a molecular weight of 329.44 g/mol. Its IUPAC name is (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
PubChem CID124882685
Molecular FormulaC16H24FNO3S
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name(1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
SMILESCCOC1CC(CN[C@H](C)c2ccc(S(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C16H24FNO3S/c1-4-21-14-7-12(8-14)10-18-11(2)13-5-6-16(15(17)9-13)22(3,19)20/h5-6,9,11-12,14,18H,4,7-8,10H2,1-3H3/t11-,12?,14?/m1/s1
InChIKeyRKWLSLZAXVHALC-LKSINWNRSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
The IUPAC name of (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine (CID 124882685) is (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine is CCOC1CC(CN[C@H](C)c2ccc(S(C)(=O)=O)c(F)c2)C1.
What is the InChIKey of (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
The InChIKey is RKWLSLZAXVHALC-LKSINWNRSA-N. The full InChI is InChI=1S/C16H24FNO3S/c1-4-21-14-7-12(8-14)10-18-11(2)13-5-6-16(15(17)9-13)22(3,19)20/h5-6,9,11-12,14,18H,4,7-8,10H2,1-3H3/t11-,12?,14?/m1/s1.
What are the key properties of (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
(1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine has a molecular weight of 329.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 124882685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).