1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol

C13H19BrF2O2 — CID 143797670

IUPAC1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol
SMILESCC(C)(F)Cc1cc(F)cc(Br)c1.OCCCO
InChIInChI=1S/C10H11BrF2.C3H8O2/c1-10(2,13)6-7-3-8(11)5-9(12)4-7;4-2-1-3-5/h3-5H,6H2,1-2H3;4-5H,1-3H2
InChIKeyBYNFWZKCHMQTBD-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.24
Rot. Bonds4

About 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol

1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol (PubChem CID 143797670) has the molecular formula C13H19BrF2O2 and a molecular weight of 325.19 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol
PubChem CID143797670
Molecular FormulaC13H19BrF2O2
Molecular Weight325.19 g/mol
Exact Mass324.05
IUPAC Name1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol
SMILESCC(C)(F)Cc1cc(F)cc(Br)c1.OCCCO
InChIInChI=1S/C10H11BrF2.C3H8O2/c1-10(2,13)6-7-3-8(11)5-9(12)4-7;4-2-1-3-5/h3-5H,6H2,1-2H3;4-5H,1-3H2
InChIKeyBYNFWZKCHMQTBD-UHFFFAOYSA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-fluorophenyl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83150924
1-(3-bromo-5-fluorophenyl)-2-methylbutan-2-amine
CID 79702455
1-(3-bromo-5-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 79702565
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid
CID 79702744
1-(3-bromo-5-fluorophenyl)-2-methylpentan-2-amine
CID 79711391
4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865491
1-(3-bromo-5-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 79701638
1-(3-bromo-5-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 79711078
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 79708939
3-(3-bromo-5-fluorophenyl)-N-tert-butyl-2-cyclopropyl-2-methylpropan-1-amine
CID 83159708
1-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958
2-[1-(3-bromo-5-fluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-ol
CID 79711953

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol?
The IUPAC name of 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol (CID 143797670) is 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol.
What is the SMILES notation for 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol?
The canonical SMILES for 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol is CC(C)(F)Cc1cc(F)cc(Br)c1.OCCCO.
What is the InChIKey of 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol?
The InChIKey is BYNFWZKCHMQTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2.C3H8O2/c1-10(2,13)6-7-3-8(11)5-9(12)4-7;4-2-1-3-5/h3-5H,6H2,1-2H3;4-5H,1-3H2.
What are the key properties of 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol?
1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol has a molecular weight of 325.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol is sourced from PubChem (CID 143797670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).