1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine

C15H24FNO3S — CID 107693431

IUPAC1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCS(=O)(=O)C(C)C)c(F)c1
InChIInChI=1S/C15H24FNO3S/c1-4-13(17)9-12-5-6-15(14(16)10-12)20-7-8-21(18,19)11(2)3/h5-6,10-11,13H,4,7-9,17H2,1-3H3
InChIKeyLDBOHINNJMAMMI-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.31
Rot. Bonds8

About 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine

1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine (PubChem CID 107693431) has the molecular formula C15H24FNO3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
PubChem CID107693431
Molecular FormulaC15H24FNO3S
Molecular Weight317.43 g/mol
Exact Mass317.15
IUPAC Name1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCS(=O)(=O)C(C)C)c(F)c1
InChIInChI=1S/C15H24FNO3S/c1-4-13(17)9-12-5-6-15(14(16)10-12)20-7-8-21(18,19)11(2)3/h5-6,10-11,13H,4,7-9,17H2,1-3H3
InChIKeyLDBOHINNJMAMMI-UHFFFAOYSA-N
XLogP2.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 106728395
4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 107691560
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
CID 107693330
3-[4-(2-aminobutyl)-2-fluorophenoxy]-N-propan-2-ylpropanamide
CID 107693264
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 107693284
1-[4-methoxy-3-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728370
1-[4-[(E)-but-2-enoxy]-3-fluorophenyl]butan-2-amine
CID 107693440
1-(3-fluoro-4-phenylmethoxyphenyl)butan-2-amine
CID 107693258
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
1-(3-fluoro-4-hexoxyphenyl)propan-2-amine
CID 107693191
1-(3-fluoro-4-nonoxyphenyl)propan-2-amine
CID 107693028
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine (CID 107693431) is 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCCS(=O)(=O)C(C)C)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
The InChIKey is LDBOHINNJMAMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO3S/c1-4-13(17)9-12-5-6-15(14(16)10-12)20-7-8-21(18,19)11(2)3/h5-6,10-11,13H,4,7-9,17H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine has a molecular weight of 317.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 107693431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).