1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol

C14H20BrFO — CID 79747122

IUPAC1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1ccc(F)c(Br)c1)C(C)(C)C
InChIInChI=1S/C14H20BrFO/c1-9(14(2,3)4)7-13(17)10-5-6-12(16)11(15)8-10/h5-6,8-9,13,17H,7H2,1-4H3
InChIKeyMMIIPGNNKBURJL-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.69
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol

1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol (PubChem CID 79747122) has the molecular formula C14H20BrFO and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol
PubChem CID79747122
Molecular FormulaC14H20BrFO
Molecular Weight303.22 g/mol
Exact Mass302.07
IUPAC Name1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1ccc(F)c(Br)c1)C(C)(C)C
InChIInChI=1S/C14H20BrFO/c1-9(14(2,3)4)7-13(17)10-5-6-12(16)11(15)8-10/h5-6,8-9,13,17H,7H2,1-4H3
InChIKeyMMIIPGNNKBURJL-UHFFFAOYSA-N
XLogP4.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,4-trimethylpentan-1-ol
CID 107292150
1-(3-bromo-4-fluorophenyl)-3-methylhexan-1-ol
CID 65147954
1-(3-bromo-4-fluorophenyl)ethane-1,2-diol
CID 70906663
1-(3-bromo-4-fluorophenyl)-2-(ethylamino)ethanol
CID 62774882
2-bromo-4-(3-bromo-4-methylpentan-2-yl)-1-fluorobenzene
CID 79298230
3-(3-bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
1-(3-bromo-4-fluorophenyl)-2-propylpentan-1-ol
CID 82988198
(3-bromo-4-fluorophenyl)-(4-bromophenyl)methanol
CID 79746542
1-(4-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832253
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397471

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol (CID 79747122) is 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol is CC(CC(O)c1ccc(F)c(Br)c1)C(C)(C)C.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
The InChIKey is MMIIPGNNKBURJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO/c1-9(14(2,3)4)7-13(17)10-5-6-12(16)11(15)8-10/h5-6,8-9,13,17H,7H2,1-4H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol has a molecular weight of 303.22 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 79747122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).