cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine

C12H22F3NOS — CID 99825723

IUPACcis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESC[C@H](C[S@](C)=O)N(C)[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NOS/c1-9(8-18(3)17)16(2)11-6-4-5-10(7-11)12(13,14)15/h9-11H,4-8H2,1-3H3/t9-,10+,11-,18+/m1/s1
InChIKeyQQBHOFARDQATET-CKPCYDFHSA-N
MW285.38 g/mol
LogP2.81
Rot. Bonds4

About cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine

cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 99825723) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID99825723
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Namecis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESC[C@H](C[S@](C)=O)N(C)[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NOS/c1-9(8-18(3)17)16(2)11-6-4-5-10(7-11)12(13,14)15/h9-11H,4-8H2,1-3H3/t9-,10+,11-,18+/m1/s1
InChIKeyQQBHOFARDQATET-CKPCYDFHSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine with MolForge

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Related Compounds

cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 129429831
N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64630557
N-(3-methylsulfonylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64757996
cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 99577333
cis-(1R,3S)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 99620518
trans-(1S,3S)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 99620522
N-(3-methylsulfinylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 104844738
N-(4-methylsulfinylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 104844805
N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 104844809
N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 110209329
N-(1-methylsulfinylpropan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 113460023
N-(3-methylsulfinylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 113487314

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 99825723) is cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine is C[C@H](C[S@](C)=O)N(C)[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is QQBHOFARDQATET-CKPCYDFHSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-9(8-18(3)17)16(2)11-6-4-5-10(7-11)12(13,14)15/h9-11H,4-8H2,1-3H3/t9-,10+,11-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine?
cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 285.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 99825723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).