(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride

C14H16ClF3O — CID 58288347

IUPAC(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
SMILESCC(C)c1ccc([C@@H](C(=O)Cl)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C14H16ClF3O/c1-8(2)10-4-6-11(7-5-10)12(13(15)19)9(3)14(16,17)18/h4-9,12H,1-3H3/t9-,12+/m1/s1
InChIKeyOJUDSDINVFKIAH-SKDRFNHKSA-N
MW292.73 g/mol
LogP4.86
Rot. Bonds4

About (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride

(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride (PubChem CID 58288347) has the molecular formula C14H16ClF3O and a molecular weight of 292.73 g/mol. Its IUPAC name is (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride.

Molecular Properties

Compound Name(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
PubChem CID58288347
Molecular FormulaC14H16ClF3O
Molecular Weight292.73 g/mol
Exact Mass292.08
IUPAC Name(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
SMILESCC(C)c1ccc([C@@H](C(=O)Cl)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C14H16ClF3O/c1-8(2)10-4-6-11(7-5-10)12(13(15)19)9(3)14(16,17)18/h4-9,12H,1-3H3/t9-,12+/m1/s1
InChIKeyOJUDSDINVFKIAH-SKDRFNHKSA-N
XLogP4.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
2-(4-propan-2-ylphenyl)propanoyl chloride
CID 14553074
2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 76742081
(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455491
tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
CID 58074550
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807
2-(4-bromophenyl)-3-methylbutanoyl chloride
CID 23465342
3,3,3-trifluoro-1-(4-propan-2-ylphenyl)-2-(trifluoromethyl)propan-1-ol
CID 103310574

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride?
The IUPAC name of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride (CID 58288347) is (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride.
What is the SMILES notation for (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride?
The canonical SMILES for (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride is CC(C)c1ccc([C@@H](C(=O)Cl)[C@@H](C)C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride?
The InChIKey is OJUDSDINVFKIAH-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H16ClF3O/c1-8(2)10-4-6-11(7-5-10)12(13(15)19)9(3)14(16,17)18/h4-9,12H,1-3H3/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride?
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride has a molecular weight of 292.73 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride is sourced from PubChem (CID 58288347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).