[(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene

C16H22BrF3 — CID 102462937

IUPAC[(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene
SMILESCCCCCC[C@H](Br)C[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H22BrF3/c1-2-3-4-8-11-14(17)12-15(16(18,19)20)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15-/m0/s1
InChIKeyWIXJHQBABUFYHO-GJZGRUSLSA-N
MW351.25 g/mol
LogP6.46
Rot. Bonds8

About [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene

[(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene (PubChem CID 102462937) has the molecular formula C16H22BrF3 and a molecular weight of 351.25 g/mol. Its IUPAC name is [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene.

Molecular Properties

Compound Name[(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene
PubChem CID102462937
Molecular FormulaC16H22BrF3
Molecular Weight351.25 g/mol
Exact Mass350.09
IUPAC Name[(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene
SMILESCCCCCC[C@H](Br)C[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H22BrF3/c1-2-3-4-8-11-14(17)12-15(16(18,19)20)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15-/m0/s1
InChIKeyWIXJHQBABUFYHO-GJZGRUSLSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.25
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene?
The IUPAC name of [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene (CID 102462937) is [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene.
What is the SMILES notation for [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene?
The canonical SMILES for [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene is CCCCCC[C@H](Br)C[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene?
The InChIKey is WIXJHQBABUFYHO-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22BrF3/c1-2-3-4-8-11-14(17)12-15(16(18,19)20)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene?
[(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene has a molecular weight of 351.25 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-bromo-1,1,1-trifluorodecan-2-yl]benzene is sourced from PubChem (CID 102462937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).