2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide

C14H20FNO2S — CID 106357978

IUPAC2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C14H20FNO2S/c1-14(2,3)12(6-7-17)16-13(18)10-8-9(19)4-5-11(10)15/h4-5,8,12,17,19H,6-7H2,1-3H3,(H,16,18)
InChIKeyJUXCNVHKZGTXTI-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.64
Rot. Bonds4

About 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide

2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide (PubChem CID 106357978) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide
PubChem CID106357978
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C14H20FNO2S/c1-14(2,3)12(6-7-17)16-13(18)10-8-9(19)4-5-11(10)15/h4-5,8,12,17,19H,6-7H2,1-3H3,(H,16,18)
InChIKeyJUXCNVHKZGTXTI-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941089
2-fluoro-4-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106353165
2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032027
4-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941003
2,5-dihydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106353093
2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107019385
2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 114174609
2-(3,4-difluorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 106353084
2,4-diamino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347919
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide
CID 114177005
5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349369
5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349358

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide (CID 106357978) is 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide is CC(C)(C)C(CCO)NC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide?
The InChIKey is JUXCNVHKZGTXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-14(2,3)12(6-7-17)16-13(18)10-8-9(19)4-5-11(10)15/h4-5,8,12,17,19H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide?
2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide has a molecular weight of 285.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 106357978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).