(2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid

C20H36BrFO4 — CID 129405753

IUPAC(2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)[C@H](Br)C(=O)O)[C@H](F)C(=O)O
InChIInChI=1S/C20H36BrFO4/c1-19(2,15(21)17(23)24)13-11-9-7-5-6-8-10-12-14-20(3,4)16(22)18(25)26/h15-16H,5-14H2,1-4H3,(H,23,24)(H,25,26)/t15-,16-/m1/s1
InChIKeyHTKDRBSFWHDFLL-HZPDHXFCSA-N
MW439.41 g/mol
LogP6.21
Rot. Bonds15

About (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid

(2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid (PubChem CID 129405753) has the molecular formula C20H36BrFO4 and a molecular weight of 439.41 g/mol. Its IUPAC name is (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid.

Molecular Properties

Compound Name(2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid
PubChem CID129405753
Molecular FormulaC20H36BrFO4
Molecular Weight439.41 g/mol
Exact Mass438.18
IUPAC Name(2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)[C@H](Br)C(=O)O)[C@H](F)C(=O)O
InChIInChI=1S/C20H36BrFO4/c1-19(2,15(21)17(23)24)13-11-9-7-5-6-8-10-12-14-20(3,4)16(22)18(25)26/h15-16H,5-14H2,1-4H3,(H,23,24)(H,25,26)/t15-,16-/m1/s1
InChIKeyHTKDRBSFWHDFLL-HZPDHXFCSA-N
XLogP6.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,15S)-2-fluoro-15-hydroxy-3,3,14,14-tetramethylhexadecanedioic acid
CID 129405762
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
(2S,3S)-3-acetyl-2,3-dibromodecanoic acid
CID 101474069
(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
CID 20538026
3-fluoro-2-hydroxy-2-methylbutanedioic acid
CID 141001148
(15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid
CID 129405751
2,3-dibromo-3,3-difluoropropanoic acid
CID 14367478
3-bromo-2,3,3-trifluoropropanoic acid
CID 139796309
2-fluoro-3-hydroxy-3,4-dimethylpentanoic acid
CID 79367172
2,9,9-trimethyldecanoic acid
CID 142774628
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628

Frequently Asked Questions

What is the IUPAC name of (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid?
The IUPAC name of (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid (CID 129405753) is (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid.
What is the SMILES notation for (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid?
The canonical SMILES for (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid is CC(C)(CCCCCCCCCCC(C)(C)[C@H](Br)C(=O)O)[C@H](F)C(=O)O.
What is the InChIKey of (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid?
The InChIKey is HTKDRBSFWHDFLL-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H36BrFO4/c1-19(2,15(21)17(23)24)13-11-9-7-5-6-8-10-12-14-20(3,4)16(22)18(25)26/h15-16H,5-14H2,1-4H3,(H,23,24)(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid?
(2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid has a molecular weight of 439.41 g/mol, XLogP of 6.21, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,15S)-2-bromo-15-fluoro-3,3,14,14-tetramethylhexadecanedioic acid is sourced from PubChem (CID 129405753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).