4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene

C14H19BrF2O — CID 118101207

IUPAC4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene
SMILESCCCCOC[C@@H](c1ccc(Br)cc1C)C(F)F
InChIInChI=1S/C14H19BrF2O/c1-3-4-7-18-9-13(14(16)17)12-6-5-11(15)8-10(12)2/h5-6,8,13-14H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyATIYWDJRCLYYSX-ZDUSSCGKSA-N
MW321.21 g/mol
LogP4.92
Rot. Bonds7

About 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene

4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene (PubChem CID 118101207) has the molecular formula C14H19BrF2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene
PubChem CID118101207
Molecular FormulaC14H19BrF2O
Molecular Weight321.21 g/mol
Exact Mass320.06
IUPAC Name4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene
SMILESCCCCOC[C@@H](c1ccc(Br)cc1C)C(F)F
InChIInChI=1S/C14H19BrF2O/c1-3-4-7-18-9-13(14(16)17)12-6-5-11(15)8-10(12)2/h5-6,8,13-14H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyATIYWDJRCLYYSX-ZDUSSCGKSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-4-(2-methoxyethyl)benzene
CID 21995717
1-Bromo-3-(2-methoxyethyl)benzene
CID 67542814
3-(3-Bromophenyl)oxetane
CID 53484319
2-(4-Bromo-2-methylphenyl)ethanol
CID 57842852
3-(4-Bromophenyl)-3-fluorooxetane
CID 59525623
3-(4-Bromophenyl)tetrahydrofuran
CID 66521185
2-(3-Bromophenyl)-2-fluoropropan-1-ol
CID 105424945
1-Bromo-4-(2-trifluoromethoxy-ethyl)-benzene
CID 21602400
3-(3-Tetrahydropyranyl)bromobenzene
CID 66521400
1-Bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene
CID 103985209
1-Bromo-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)benzene
CID 137952055
2-(4-Bromophenyl)-2-fluoropropan-1-ol
CID 105425885

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene?
The IUPAC name of 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene (CID 118101207) is 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene?
The canonical SMILES for 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene is CCCCOC[C@@H](c1ccc(Br)cc1C)C(F)F.
What is the InChIKey of 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene?
The InChIKey is ATIYWDJRCLYYSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19BrF2O/c1-3-4-7-18-9-13(14(16)17)12-6-5-11(15)8-10(12)2/h5-6,8,13-14H,3-4,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene?
4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene has a molecular weight of 321.21 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]-2-methylbenzene is sourced from PubChem (CID 118101207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).