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

C12H18FNO2S — CID 115626076

IUPAC1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-3-17(15,16)9-10(2)14-8-11-4-6-12(13)7-5-11/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyITCOHHWCPBPUCL-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.74
Rot. Bonds6

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

1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine (PubChem CID 115626076) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
PubChem CID115626076
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-3-17(15,16)9-10(2)14-8-11-4-6-12(13)7-5-11/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyITCOHHWCPBPUCL-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115626138
4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-N-methylbenzamide
CID 115626105
N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid
CID 171928760
N-(1-ethylsulfonylpropan-2-yl)-4-fluoroaniline
CID 115916758
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
N-[(4-fluorophenyl)methyl]-1-methoxypropan-2-amine;hydrochloride
CID 44890739
1-ethylsulfonyl-N-[(1-methylpyrrol-3-yl)methyl]propan-2-amine
CID 115867956
(2R)-N-[[4-(2-methylpropyl)phenyl]methyl]-1-methylsulfonylpropan-2-amine
CID 97053957
N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956706
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957862

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine (CID 115626076) is 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine is CCS(=O)(=O)CC(C)NCc1ccc(F)cc1.
What is the InChIKey of 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine?
The InChIKey is ITCOHHWCPBPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-3-17(15,16)9-10(2)14-8-11-4-6-12(13)7-5-11/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine?
1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine has a molecular weight of 259.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 115626076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).