(3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane

C15H20F3NO2S — CID 100713448

IUPAC(3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane
SMILESO=S(=O)(CCC(F)(F)F)N1CCCC[C@H](c2ccccc2)C1
InChIInChI=1S/C15H20F3NO2S/c16-15(17,18)9-11-22(20,21)19-10-5-4-8-14(12-19)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/t14-/m0/s1
InChIKeyJIXOTBXLYGZXOW-AWEZNQCLSA-N
MW335.39 g/mol
LogP3.54
Rot. Bonds4

About (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane

(3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane (PubChem CID 100713448) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane.

Molecular Properties

Compound Name(3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane
PubChem CID100713448
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name(3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane
SMILESO=S(=O)(CCC(F)(F)F)N1CCCC[C@H](c2ccccc2)C1
InChIInChI=1S/C15H20F3NO2S/c16-15(17,18)9-11-22(20,21)19-10-5-4-8-14(12-19)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/t14-/m0/s1
InChIKeyJIXOTBXLYGZXOW-AWEZNQCLSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 669274
{[2-(Trifluoromethyl)phenyl]sulfonyl}azaperhydroepine
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1-({1-[(3-Fluorobenzyl)sulfonyl]-4-piperidyl}methyl)azepane
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CID 73167792
(R)-1-(cyclopropylsulfonyl)-3-(p-fluorophenyl)azepane
CID 99882600
5-Methyl-3-phenyl-1-(trifluoromethylsulfonyl)-2,3-dihydropyrrole
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N-[(E)-3-cyclohexylprop-2-enyl]-1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
CID 138550957
4-[Dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate
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CID 23133545

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane?
The IUPAC name of (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane (CID 100713448) is (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane.
What is the SMILES notation for (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane?
The canonical SMILES for (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane is O=S(=O)(CCC(F)(F)F)N1CCCC[C@H](c2ccccc2)C1.
What is the InChIKey of (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane?
The InChIKey is JIXOTBXLYGZXOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c16-15(17,18)9-11-22(20,21)19-10-5-4-8-14(12-19)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/t14-/m0/s1.
What are the key properties of (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane?
(3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane has a molecular weight of 335.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-1-(3,3,3-trifluoropropylsulfonyl)azepane is sourced from PubChem (CID 100713448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).