(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol

C13H15BrClFO2 — CID 114242073

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol
SMILESCC1COCCC1C(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H15BrClFO2/c1-7-6-18-5-4-8(7)13(17)9-2-3-10(14)11(15)12(9)16/h2-3,7-8,13,17H,4-6H2,1H3
InChIKeyLMSUMSWLTHJCLD-UHFFFAOYSA-N
MW337.62 g/mol
LogP3.95
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol

(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol (PubChem CID 114242073) has the molecular formula C13H15BrClFO2 and a molecular weight of 337.62 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol
PubChem CID114242073
Molecular FormulaC13H15BrClFO2
Molecular Weight337.62 g/mol
Exact Mass335.99
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol
SMILESCC1COCCC1C(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H15BrClFO2/c1-7-6-18-5-4-8(7)13(17)9-2-3-10(14)11(15)12(9)16/h2-3,7-8,13,17H,4-6H2,1H3
InChIKeyLMSUMSWLTHJCLD-UHFFFAOYSA-N
XLogP3.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-chloro-2-fluorophenyl)-cyclopropylmethanol
CID 106761352
(4-bromo-3-chloro-2-fluorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 106765094
(3-fluoro-5-methylphenyl)-(3-methyloxan-4-yl)methanol
CID 114242056
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclopropylpropan-1-ol
CID 106765072
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methyl-2-morpholin-4-ylpropan-1-ol
CID 106762078
(4-fluoro-2,6-dimethylphenyl)-(3-methyloxan-4-yl)methanol
CID 114241589
(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methanol
CID 106762057
(4-bromo-3-chloro-2-fluorophenyl)-(4-propan-2-ylmorpholin-2-yl)methanol
CID 106762104
1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 106762198
[(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxolan-2-yl)methyl]hydrazine
CID 106765562
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 106764501
(2-fluoro-4,6-dimethylphenyl)-(3-methyloxan-4-yl)methanol
CID 114242074

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol (CID 114242073) is (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol is CC1COCCC1C(O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol?
The InChIKey is LMSUMSWLTHJCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO2/c1-7-6-18-5-4-8(7)13(17)9-2-3-10(14)11(15)12(9)16/h2-3,7-8,13,17H,4-6H2,1H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol?
(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol has a molecular weight of 337.62 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol is sourced from PubChem (CID 114242073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).