3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol

C9H8Br3ClO2 — CID 141301187

IUPAC3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol
SMILESOC(Cl)(CC(Br)(Br)Br)Oc1ccccc1
InChIInChI=1S/C9H8Br3ClO2/c10-8(11,12)6-9(13,14)15-7-4-2-1-3-5-7/h1-5,14H,6H2
InChIKeyDUNPZLSEYRWXLN-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.18
Rot. Bonds3

About 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol

3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol (PubChem CID 141301187) has the molecular formula C9H8Br3ClO2 and a molecular weight of 423.33 g/mol. Its IUPAC name is 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol.

Molecular Properties

Compound Name3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol
PubChem CID141301187
Molecular FormulaC9H8Br3ClO2
Molecular Weight423.33 g/mol
Exact Mass419.78
IUPAC Name3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol
SMILESOC(Cl)(CC(Br)(Br)Br)Oc1ccccc1
InChIInChI=1S/C9H8Br3ClO2/c10-8(11,12)6-9(13,14)15-7-4-2-1-3-5-7/h1-5,14H,6H2
InChIKeyDUNPZLSEYRWXLN-UHFFFAOYSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-phenoxyethanol
CID 66681023
1,1,2,3,3-pentabromoprop-2-enoxybenzene
CID 57144642
(2-bromo-1,1-diphenoxyethyl)silane
CID 173116529
2,2-dibromo-2-phenoxyacetic acid
CID 154192322
1,2,2-trichloro-2-phenoxyethanol
CID 70373025
trifluoromethoxybenzene fluoride
CID 158305019
3-chloro-2-phenoxybutan-2-ol
CID 154389199
triiodomethoxybenzene
CID 70252618
(2-bromo-1,1-difluoroethoxy)benzene
CID 141224533
2,4-dimethyl-4-phenoxypentan-2-amine
CID 91544651
trifluoromethoxybenzene
CID 157402708
triphenoxymethylphosphane
CID 18472089

Frequently Asked Questions

What is the IUPAC name of 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol?
The IUPAC name of 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol (CID 141301187) is 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol.
What is the SMILES notation for 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol?
The canonical SMILES for 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol is OC(Cl)(CC(Br)(Br)Br)Oc1ccccc1.
What is the InChIKey of 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol?
The InChIKey is DUNPZLSEYRWXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br3ClO2/c10-8(11,12)6-9(13,14)15-7-4-2-1-3-5-7/h1-5,14H,6H2.
What are the key properties of 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol?
3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol has a molecular weight of 423.33 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol is sourced from PubChem (CID 141301187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).