1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol

C13H18BrFO2 — CID 103027437

IUPAC1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol
SMILESCOC(C)(C)CC(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFO2/c1-13(2,17-3)8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10,16H,6,8H2,1-3H3
InChIKeyDIGRCTVGAOUKBV-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.31
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol

1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol (PubChem CID 103027437) has the molecular formula C13H18BrFO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol
PubChem CID103027437
Molecular FormulaC13H18BrFO2
Molecular Weight305.19 g/mol
Exact Mass304.05
IUPAC Name1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol
SMILESCOC(C)(C)CC(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFO2/c1-13(2,17-3)8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10,16H,6,8H2,1-3H3
InChIKeyDIGRCTVGAOUKBV-UHFFFAOYSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436
1-(3-bromo-4-fluorophenyl)-5-methoxypentan-2-ol
CID 65092433
1-(3,4-dimethylphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027435
1-(3-bromo-4-fluorophenyl)-5,5,5-trifluoropentan-2-ol
CID 79954757
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
1-(3-bromo-4-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 63901398
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
1-(3,5-dimethylphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027420
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116757954
1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132326
1-(3-bromo-4-fluorophenyl)-3-(2-bromophenyl)sulfanylpropan-2-ol
CID 66145409

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol (CID 103027437) is 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol is COC(C)(C)CC(O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol?
The InChIKey is DIGRCTVGAOUKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2/c1-13(2,17-3)8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10,16H,6,8H2,1-3H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol?
1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol has a molecular weight of 305.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol is sourced from PubChem (CID 103027437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).