1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol

C16H12BrF5O2 — CID 162511470

IUPAC1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol
SMILESCOc1cccc(C(O)(c2cccc(Br)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H12BrF5O2/c1-24-13-7-3-5-11(9-13)14(23,15(18,19)16(20,21)22)10-4-2-6-12(17)8-10/h2-9,23H,1H3
InChIKeyLMYZXDKFBZFOTD-UHFFFAOYSA-N
MW411.16 g/mol
LogP4.89
Rot. Bonds4

About 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol

1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol (PubChem CID 162511470) has the molecular formula C16H12BrF5O2 and a molecular weight of 411.16 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol
PubChem CID162511470
Molecular FormulaC16H12BrF5O2
Molecular Weight411.16 g/mol
Exact Mass409.99
IUPAC Name1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol
SMILESCOc1cccc(C(O)(c2cccc(Br)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H12BrF5O2/c1-24-13-7-3-5-11(9-13)14(23,15(18,19)16(20,21)22)10-4-2-6-12(17)8-10/h2-9,23H,1H3
InChIKeyLMYZXDKFBZFOTD-UHFFFAOYSA-N
XLogP4.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 162511487
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)-1-(3-phenylphenyl)propan-1-ol
CID 166059803
1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol
CID 162511672
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methoxybenzene
CID 91442545
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
1-(4-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)propan-2-ol
CID 65144721
1-(3-bromophenyl)-2-(3-methoxyphenyl)propan-2-amine
CID 60797838
1,3-difluoro-2-(3-methoxyphenyl)propan-2-ol
CID 102581302

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol?
The IUPAC name of 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol (CID 162511470) is 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol.
What is the SMILES notation for 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol?
The canonical SMILES for 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol is COc1cccc(C(O)(c2cccc(Br)c2)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol?
The InChIKey is LMYZXDKFBZFOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF5O2/c1-24-13-7-3-5-11(9-13)14(23,15(18,19)16(20,21)22)10-4-2-6-12(17)8-10/h2-9,23H,1H3.
What are the key properties of 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol?
1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol has a molecular weight of 411.16 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,2,3,3,3-pentafluoro-1-(3-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 162511470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).