cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine

C12H22F3NO2S — CID 129429831

IUPACcis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESC[C@H](CCS(C)(=O)=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO2S/c1-9(6-7-19(2,17)18)16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyKTADLENDXGYJRU-MXWKQRLJSA-N
MW301.37 g/mol
LogP2.52
Rot. Bonds5

About cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine

cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 129429831) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID129429831
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Namecis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESC[C@H](CCS(C)(=O)=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO2S/c1-9(6-7-19(2,17)18)16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyKTADLENDXGYJRU-MXWKQRLJSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-2-propan-2-ylbutyl)-4-methylsulfonylcyclohexan-1-amine
CID 121538265
3-(Cyclohexylmethylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691985
3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
CID 70652457
(2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 87925510
(2R)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 87925518
3-[Dipropylsulfamoyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl-methyl-(4-methylcyclohexyl)azanium
CID 145829339
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434423
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434511
N-(3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434639
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730474

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 129429831) is cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine is C[C@H](CCS(C)(=O)=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is KTADLENDXGYJRU-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-9(6-7-19(2,17)18)16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 301.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 129429831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).