2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol

C19H21F2NO3S — CID 24850465

IUPAC2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol
SMILESO=S(=O)(c1cccc(F)c1)c1cc(F)c2c(c1)CCCC2CNCCO
InChIInChI=1S/C19H21F2NO3S/c20-15-5-2-6-16(10-15)26(24,25)17-9-13-3-1-4-14(12-22-7-8-23)19(13)18(21)11-17/h2,5-6,9-11,14,22-23H,1,3-4,7-8,12H2
InChIKeyJJPCTRXMGQQSCC-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.80
Rot. Bonds6

About 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol

2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol (PubChem CID 24850465) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol
PubChem CID24850465
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol
SMILESO=S(=O)(c1cccc(F)c1)c1cc(F)c2c(c1)CCCC2CNCCO
InChIInChI=1S/C19H21F2NO3S/c20-15-5-2-6-16(10-15)26(24,25)17-9-13-3-1-4-14(12-22-7-8-23)19(13)18(21)11-17/h2,5-6,9-11,14,22-23H,1,3-4,7-8,12H2
InChIKeyJJPCTRXMGQQSCC-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol?
The IUPAC name of 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol (CID 24850465) is 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol?
The canonical SMILES for 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol is O=S(=O)(c1cccc(F)c1)c1cc(F)c2c(c1)CCCC2CNCCO.
What is the InChIKey of 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol?
The InChIKey is JJPCTRXMGQQSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c20-15-5-2-6-16(10-15)26(24,25)17-9-13-3-1-4-14(12-22-7-8-23)19(13)18(21)11-17/h2,5-6,9-11,14,22-23H,1,3-4,7-8,12H2.
What are the key properties of 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol?
2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol has a molecular weight of 381.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol is sourced from PubChem (CID 24850465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).