1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol

C14H19BrClFO — CID 105399280

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1cc(Cl)c(Br)cc1F)C(C)(C)C
InChIInChI=1S/C14H19BrClFO/c1-8(14(2,3)4)5-13(18)9-6-11(16)10(15)7-12(9)17/h6-8,13,18H,5H2,1-4H3
InChIKeyVUFIEEOUFUFUFV-UHFFFAOYSA-N
MW337.66 g/mol
LogP5.35
Rot. Bonds3

About 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol

1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol (PubChem CID 105399280) has the molecular formula C14H19BrClFO and a molecular weight of 337.66 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol
PubChem CID105399280
Molecular FormulaC14H19BrClFO
Molecular Weight337.66 g/mol
Exact Mass336.03
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1cc(Cl)c(Br)cc1F)C(C)(C)C
InChIInChI=1S/C14H19BrClFO/c1-8(14(2,3)4)5-13(18)9-6-11(16)10(15)7-12(9)17/h6-8,13,18H,5H2,1-4H3
InChIKeyVUFIEEOUFUFUFV-UHFFFAOYSA-N
XLogP5.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol (CID 105399280) is 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol is CC(CC(O)c1cc(Cl)c(Br)cc1F)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
The InChIKey is VUFIEEOUFUFUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClFO/c1-8(14(2,3)4)5-13(18)9-6-11(16)10(15)7-12(9)17/h6-8,13,18H,5H2,1-4H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol?
1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol has a molecular weight of 337.66 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-3,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 105399280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).