cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine

C12H22F3NOS — CID 99577333

IUPACcis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESC[C@H](CCN[C@@H]1CCC[C@H](C(F)(F)F)C1)[S@](C)=O
InChIInChI=1S/C12H22F3NOS/c1-9(18(2)17)6-7-16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3/t9-,10+,11-,18+/m1/s1
InChIKeyMGQMONDQBXSRLZ-CKPCYDFHSA-N
MW285.38 g/mol
LogP2.85
Rot. Bonds5

About cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine

cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 99577333) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID99577333
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Namecis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESC[C@H](CCN[C@@H]1CCC[C@H](C(F)(F)F)C1)[S@](C)=O
InChIInChI=1S/C12H22F3NOS/c1-9(18(2)17)6-7-16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3/t9-,10+,11-,18+/m1/s1
InChIKeyMGQMONDQBXSRLZ-CKPCYDFHSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine with MolForge

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Related Compounds

3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
CID 146254139
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434423
N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434425
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
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730757
N-[3-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 43747397
1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43747496
1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 54981383
1-oxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 54981430

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 99577333) is cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine is C[C@H](CCN[C@@H]1CCC[C@H](C(F)(F)F)C1)[S@](C)=O.
What is the InChIKey of cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is MGQMONDQBXSRLZ-CKPCYDFHSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-9(18(2)17)6-7-16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3/t9-,10+,11-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine?
cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 285.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 99577333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).