trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine

C13H17ClFNO3S — CID 134459369

IUPACtrans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine
SMILESCS(=O)(=O)c1cc(Cl)c(O[C@H]2CCCC[C@@H]2N)cc1F
InChIInChI=1S/C13H17ClFNO3S/c1-20(17,18)13-6-8(14)12(7-9(13)15)19-11-5-3-2-4-10(11)16/h6-7,10-11H,2-5,16H2,1H3/t10-,11-/m0/s1
InChIKeySYDOHTPYBFYDLC-QWRGUYRKSA-N
MW321.80 g/mol
LogP2.53
Rot. Bonds3

About trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine

trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine (PubChem CID 134459369) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine
PubChem CID134459369
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Nametrans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine
SMILESCS(=O)(=O)c1cc(Cl)c(O[C@H]2CCCC[C@@H]2N)cc1F
InChIInChI=1S/C13H17ClFNO3S/c1-20(17,18)13-6-8(14)12(7-9(13)15)19-11-5-3-2-4-10(11)16/h6-7,10-11H,2-5,16H2,1H3/t10-,11-/m0/s1
InChIKeySYDOHTPYBFYDLC-QWRGUYRKSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine (CID 134459369) is trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine is CS(=O)(=O)c1cc(Cl)c(O[C@H]2CCCC[C@@H]2N)cc1F.
What is the InChIKey of trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine?
The InChIKey is SYDOHTPYBFYDLC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-20(17,18)13-6-8(14)12(7-9(13)15)19-11-5-3-2-4-10(11)16/h6-7,10-11H,2-5,16H2,1H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine?
trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine has a molecular weight of 321.80 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-chloro-5-fluoro-4-methylsulfonylphenoxy)cyclohexan-1-amine is sourced from PubChem (CID 134459369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).