5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine

C16H26FNO3 — CID 167496393

IUPAC5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
SMILESCC(C)(C)CCCC(=O)O.COc1cccc(CN)c1F
InChIInChI=1S/C8H10FNO.C8H16O2/c1-11-7-4-2-3-6(5-10)8(7)9;1-8(2,3)6-4-5-7(9)10/h2-4H,5,10H2,1H3;4-6H2,1-3H3,(H,9,10)
InChIKeyHIXFPMMEWLZKCS-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.58
Rot. Bonds5

About 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine

5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine (PubChem CID 167496393) has the molecular formula C16H26FNO3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
PubChem CID167496393
Molecular FormulaC16H26FNO3
Molecular Weight299.39 g/mol
Exact Mass299.19
IUPAC Name5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
SMILESCC(C)(C)CCCC(=O)O.COc1cccc(CN)c1F
InChIInChI=1S/C8H10FNO.C8H16O2/c1-11-7-4-2-3-6(5-10)8(7)9;1-8(2,3)6-4-5-7(9)10/h2-4H,5,10H2,1H3;4-6H2,1-3H3,(H,9,10)
InChIKeyHIXFPMMEWLZKCS-UHFFFAOYSA-N
XLogP3.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
CID 167496510
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one
CID 116571457
5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
CID 167496368
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
(3,5-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
CID 167496524
3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid
CID 174954206
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine?
The IUPAC name of 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine (CID 167496393) is 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine.
What is the SMILES notation for 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine?
The canonical SMILES for 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine is CC(C)(C)CCCC(=O)O.COc1cccc(CN)c1F.
What is the InChIKey of 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine?
The InChIKey is HIXFPMMEWLZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO.C8H16O2/c1-11-7-4-2-3-6(5-10)8(7)9;1-8(2,3)6-4-5-7(9)10/h2-4H,5,10H2,1H3;4-6H2,1-3H3,(H,9,10).
What are the key properties of 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine?
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine has a molecular weight of 299.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine is sourced from PubChem (CID 167496393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).