3-bromopropan-1-ol;triphenylphosphane

C21H22BrOP — CID 87481966

IUPAC3-bromopropan-1-ol;triphenylphosphane
SMILESOCCCBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C3H7BrO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2-1-3-5/h1-15H;5H,1-3H2
InChIKeyKLZOEENJUPMZBO-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.21
Rot. Bonds5

About 3-bromopropan-1-ol;triphenylphosphane

3-bromopropan-1-ol;triphenylphosphane (PubChem CID 87481966) has the molecular formula C21H22BrOP and a molecular weight of 401.28 g/mol. Its IUPAC name is 3-bromopropan-1-ol;triphenylphosphane.

Molecular Properties

Compound Name3-bromopropan-1-ol;triphenylphosphane
PubChem CID87481966
Molecular FormulaC21H22BrOP
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC Name3-bromopropan-1-ol;triphenylphosphane
SMILESOCCCBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C3H7BrO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2-1-3-5/h1-15H;5H,1-3H2
InChIKeyKLZOEENJUPMZBO-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropan-1-ol;triphenylphosphane?
The IUPAC name of 3-bromopropan-1-ol;triphenylphosphane (CID 87481966) is 3-bromopropan-1-ol;triphenylphosphane.
What is the SMILES notation for 3-bromopropan-1-ol;triphenylphosphane?
The canonical SMILES for 3-bromopropan-1-ol;triphenylphosphane is OCCCBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-bromopropan-1-ol;triphenylphosphane?
The InChIKey is KLZOEENJUPMZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C3H7BrO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2-1-3-5/h1-15H;5H,1-3H2.
What are the key properties of 3-bromopropan-1-ol;triphenylphosphane?
3-bromopropan-1-ol;triphenylphosphane has a molecular weight of 401.28 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropan-1-ol;triphenylphosphane is sourced from PubChem (CID 87481966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).