1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol

C14H19BrO2 — CID 114079201

IUPAC1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol
SMILESCCC(O)(c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C14H19BrO2/c1-2-14(16,11-6-8-17-9-7-11)12-4-3-5-13(15)10-12/h3-5,10-11,16H,2,6-9H2,1H3
InChIKeyOTBXHQGQVLRNAH-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.47
Rot. Bonds3

About 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol

1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol (PubChem CID 114079201) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol
PubChem CID114079201
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol
SMILESCCC(O)(c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C14H19BrO2/c1-2-14(16,11-6-8-17-9-7-11)12-4-3-5-13(15)10-12/h3-5,10-11,16H,2,6-9H2,1H3
InChIKeyOTBXHQGQVLRNAH-UHFFFAOYSA-N
XLogP3.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol?
The IUPAC name of 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol (CID 114079201) is 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol.
What is the SMILES notation for 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol?
The canonical SMILES for 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol is CCC(O)(c1cccc(Br)c1)C1CCOCC1.
What is the InChIKey of 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol?
The InChIKey is OTBXHQGQVLRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-2-14(16,11-6-8-17-9-7-11)12-4-3-5-13(15)10-12/h3-5,10-11,16H,2,6-9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol?
1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol has a molecular weight of 299.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(oxan-4-yl)propan-1-ol is sourced from PubChem (CID 114079201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).