(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone

C14H18F3NO3S — CID 126831891

IUPAC(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2ccc(SC(F)(F)F)o2)C1
InChIInChI=1S/C14H18F3NO3S/c1-13(2)7-9(19)5-6-18(8-13)12(20)10-3-4-11(21-10)22-14(15,16)17/h3-4,9,19H,5-8H2,1-2H3
InChIKeyJMFGWHORMWKNSQ-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.51
Rot. Bonds2

About (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone

(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone (PubChem CID 126831891) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone
PubChem CID126831891
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2ccc(SC(F)(F)F)o2)C1
InChIInChI=1S/C14H18F3NO3S/c1-13(2)7-9(19)5-6-18(8-13)12(20)10-3-4-11(21-10)22-14(15,16)17/h3-4,9,19H,5-8H2,1-2H3
InChIKeyJMFGWHORMWKNSQ-UHFFFAOYSA-N
XLogP3.51
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone with MolForge

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Related Compounds

(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 126828448
(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 138035972
1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 126838100
[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 125144744
(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
CID 126840056
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
[5-(difluoromethylsulfanylmethyl)furan-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 43417503
5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-N,N-dimethylfuran-2-sulfonamide
CID 120815864
N-[5-(5-hydroxy-3,3-dimethylazepane-1-carbonyl)-6-oxo-1H-pyridin-3-yl]acetamide
CID 126828459
1-[4-(5-hydroxy-3,3-dimethylazepan-1-yl)piperidin-1-yl]ethanone
CID 131905563
(5-chlorofuran-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 113245179
[5-(4-fluorophenyl)furan-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694888

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone?
The IUPAC name of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone (CID 126831891) is (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone.
What is the SMILES notation for (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone?
The canonical SMILES for (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone is CC1(C)CC(O)CCN(C(=O)c2ccc(SC(F)(F)F)o2)C1.
What is the InChIKey of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone?
The InChIKey is JMFGWHORMWKNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-13(2)7-9(19)5-6-18(8-13)12(20)10-3-4-11(21-10)22-14(15,16)17/h3-4,9,19H,5-8H2,1-2H3.
What are the key properties of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone?
(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone has a molecular weight of 337.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(trifluoromethylsulfanyl)furan-2-yl]methanone is sourced from PubChem (CID 126831891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).