N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H22F3NO2S — CID 103799084

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCSC(CO)C(C)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3NO2S/c1-8(11(7-18)20-2)17-12(19)9-5-3-4-6-10(9)13(14,15)16/h8-11,18H,3-7H2,1-2H3,(H,17,19)
InChIKeyBWAAWZOLSRUVBF-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.58
Rot. Bonds5

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 103799084) has the molecular formula C13H22F3NO2S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID103799084
Molecular FormulaC13H22F3NO2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCSC(CO)C(C)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3NO2S/c1-8(11(7-18)20-2)17-12(19)9-5-3-4-6-10(9)13(14,15)16/h8-11,18H,3-7H2,1-2H3,(H,17,19)
InChIKeyBWAAWZOLSRUVBF-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622437
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113434021
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114151191
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107845636
methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
CID 104622523
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 107564252
N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51117791

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 103799084) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CSC(CO)C(C)NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is BWAAWZOLSRUVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2S/c1-8(11(7-18)20-2)17-12(19)9-5-3-4-6-10(9)13(14,15)16/h8-11,18H,3-7H2,1-2H3,(H,17,19).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 313.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 103799084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).