cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine

C16H23F2NO2S — CID 129421906

IUPACcis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine
SMILESC[C@H](CN[C@H]1CCCC[C@H]1S(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO2S/c1-11(13-8-7-12(17)9-14(13)18)10-19-15-5-3-4-6-16(15)22(2,20)21/h7-9,11,15-16,19H,3-6,10H2,1-2H3/t11-,15+,16-/m1/s1
InChIKeyDWTLJCHKNYFOKD-XFBWCDHKSA-N
MW331.43 g/mol
LogP3.01
Rot. Bonds5

About cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine

cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine (PubChem CID 129421906) has the molecular formula C16H23F2NO2S and a molecular weight of 331.43 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine
PubChem CID129421906
Molecular FormulaC16H23F2NO2S
Molecular Weight331.43 g/mol
Exact Mass331.14
IUPAC Namecis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine
SMILESC[C@H](CN[C@H]1CCCC[C@H]1S(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO2S/c1-11(13-8-7-12(17)9-14(13)18)10-19-15-5-3-4-6-16(15)22(2,20)21/h7-9,11,15-16,19H,3-6,10H2,1-2H3/t11-,15+,16-/m1/s1
InChIKeyDWTLJCHKNYFOKD-XFBWCDHKSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine (CID 129421906) is cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine is C[C@H](CN[C@H]1CCCC[C@H]1S(C)(=O)=O)c1ccc(F)cc1F.
What is the InChIKey of cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is DWTLJCHKNYFOKD-XFBWCDHKSA-N. The full InChI is InChI=1S/C16H23F2NO2S/c1-11(13-8-7-12(17)9-14(13)18)10-19-15-5-3-4-6-16(15)22(2,20)21/h7-9,11,15-16,19H,3-6,10H2,1-2H3/t11-,15+,16-/m1/s1.
What are the key properties of cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine?
cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 331.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 129421906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).