4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide

C16H23F2NO4 — CID 166706703

IUPAC4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide
SMILESCOc1cc(C(C)(C)[C@@H](O)F)c(C(C)(C)[C@@H](O)F)cc1C(N)=O
InChIInChI=1S/C16H23F2NO4/c1-15(2,13(17)21)9-6-8(12(19)20)11(23-5)7-10(9)16(3,4)14(18)22/h6-7,13-14,21-22H,1-5H3,(H2,19,20)/t13-,14-/m1/s1
InChIKeyMUVKFJSKSVQFRW-ZIAGYGMSSA-N
MW331.36 g/mol
LogP1.93
Rot. Bonds6

About 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide

4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide (PubChem CID 166706703) has the molecular formula C16H23F2NO4 and a molecular weight of 331.36 g/mol. Its IUPAC name is 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide
PubChem CID166706703
Molecular FormulaC16H23F2NO4
Molecular Weight331.36 g/mol
Exact Mass331.16
IUPAC Name4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide
SMILESCOc1cc(C(C)(C)[C@@H](O)F)c(C(C)(C)[C@@H](O)F)cc1C(N)=O
InChIInChI=1S/C16H23F2NO4/c1-15(2,13(17)21)9-6-8(12(19)20)11(23-5)7-10(9)16(3,4)14(18)22/h6-7,13-14,21-22H,1-5H3,(H2,19,20)/t13-,14-/m1/s1
InChIKeyMUVKFJSKSVQFRW-ZIAGYGMSSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-4-(trifluoromethyl)benzamide
CID 171007477
2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide
CID 139899244
2,5-dimethoxy-4-methylbenzamide
CID 82491295
4-amino-5-fluoro-2-methoxybenzamide
CID 124706175
5-amino-4-fluoro-2-methoxybenzamide;hydrochloride
CID 86711464
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
4,8-dimethoxynaphthalene-1,5-dicarboxamide
CID 100971321
1,4,5,8-tetramethoxynaphthalene-2-carboxamide
CID 15362247
1-(5-tert-butyl-2,4-dimethoxyphenyl)ethanone
CID 23035413
4-chloro-2-methoxybenzamide
CID 19741766
5-methoxy-2,3-bis(trifluoromethyl)benzamide
CID 118854542
3-methoxynaphthalene-2,7-dicarboxamide
CID 23118701

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide?
The IUPAC name of 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide (CID 166706703) is 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide?
The canonical SMILES for 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide is COc1cc(C(C)(C)[C@@H](O)F)c(C(C)(C)[C@@H](O)F)cc1C(N)=O.
What is the InChIKey of 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide?
The InChIKey is MUVKFJSKSVQFRW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23F2NO4/c1-15(2,13(17)21)9-6-8(12(19)20)11(23-5)7-10(9)16(3,4)14(18)22/h6-7,13-14,21-22H,1-5H3,(H2,19,20)/t13-,14-/m1/s1.
What are the key properties of 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide?
4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide has a molecular weight of 331.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(1S)-1-fluoro-1-hydroxy-2-methylpropan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 166706703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).