4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol

C17H24BrCl3O — CID 21406933

IUPAC4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol
SMILESCC(C)c1cc(C(C)C)cc(C(O)(CC(Cl)(Cl)Cl)C(C)Br)c1
InChIInChI=1S/C17H24BrCl3O/c1-10(2)13-6-14(11(3)4)8-15(7-13)16(22,12(5)18)9-17(19,20)21/h6-8,10-12,22H,9H2,1-5H3
InChIKeyCHSRWFFMWKBSNL-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.66
Rot. Bonds5

About 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol

4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol (PubChem CID 21406933) has the molecular formula C17H24BrCl3O and a molecular weight of 430.64 g/mol. Its IUPAC name is 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol.

Molecular Properties

Compound Name4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol
PubChem CID21406933
Molecular FormulaC17H24BrCl3O
Molecular Weight430.64 g/mol
Exact Mass428.01
IUPAC Name4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol
SMILESCC(C)c1cc(C(C)C)cc(C(O)(CC(Cl)(Cl)Cl)C(C)Br)c1
InChIInChI=1S/C17H24BrCl3O/c1-10(2)13-6-14(11(3)4)8-15(7-13)16(22,12(5)18)9-17(19,20)21/h6-8,10-12,22H,9H2,1-5H3
InChIKeyCHSRWFFMWKBSNL-UHFFFAOYSA-N
XLogP6.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol?
The IUPAC name of 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol (CID 21406933) is 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol.
What is the SMILES notation for 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol?
The canonical SMILES for 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol is CC(C)c1cc(C(C)C)cc(C(O)(CC(Cl)(Cl)Cl)C(C)Br)c1.
What is the InChIKey of 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol?
The InChIKey is CHSRWFFMWKBSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrCl3O/c1-10(2)13-6-14(11(3)4)8-15(7-13)16(22,12(5)18)9-17(19,20)21/h6-8,10-12,22H,9H2,1-5H3.
What are the key properties of 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol?
4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol has a molecular weight of 430.64 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,1-trichloro-3-[3,5-di(propan-2-yl)phenyl]pentan-3-ol is sourced from PubChem (CID 21406933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).