cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol

C17H20FNO2S — CID 141309482

IUPACcis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol
SMILESCc1sccc1Nc1ccc(F)cc1O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H20FNO2S/c1-11-13(8-9-22-11)19-14-7-6-12(18)10-17(14)21-16-5-3-2-4-15(16)20/h6-10,15-16,19-20H,2-5H2,1H3/t15-,16+/m0/s1
InChIKeyOFEDIEHGUDCBON-JKSUJKDBSA-N
MW321.42 g/mol
LogP4.62
Rot. Bonds4

About cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol

cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol (PubChem CID 141309482) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol
PubChem CID141309482
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Namecis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol
SMILESCc1sccc1Nc1ccc(F)cc1O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H20FNO2S/c1-11-13(8-9-22-11)19-14-7-6-12(18)10-17(14)21-16-5-3-2-4-15(16)20/h6-10,15-16,19-20H,2-5H2,1H3/t15-,16+/m0/s1
InChIKeyOFEDIEHGUDCBON-JKSUJKDBSA-N
XLogP4.62
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol (CID 141309482) is cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol is Cc1sccc1Nc1ccc(F)cc1O[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol?
The InChIKey is OFEDIEHGUDCBON-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-11-13(8-9-22-11)19-14-7-6-12(18)10-17(14)21-16-5-3-2-4-15(16)20/h6-10,15-16,19-20H,2-5H2,1H3/t15-,16+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol?
cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol has a molecular weight of 321.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[5-fluoro-2-[(2-methylthiophen-3-yl)amino]phenoxy]cyclohexan-1-ol is sourced from PubChem (CID 141309482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).