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

C14H17BrClFO — CID 106761590

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
SMILESCC1CC(C)(C)CC1(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H17BrClFO/c1-8-6-13(2,3)7-14(8,18)9-4-5-10(15)11(16)12(9)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyMUZSELBHEZNKKW-UHFFFAOYSA-N
MW335.64 g/mol
LogP4.89
Rot. Bonds1

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

1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol (PubChem CID 106761590) has the molecular formula C14H17BrClFO and a molecular weight of 335.64 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
PubChem CID106761590
Molecular FormulaC14H17BrClFO
Molecular Weight335.64 g/mol
Exact Mass334.01
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
SMILESCC1CC(C)(C)CC1(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H17BrClFO/c1-8-6-13(2,3)7-14(8,18)9-4-5-10(15)11(16)12(9)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyMUZSELBHEZNKKW-UHFFFAOYSA-N
XLogP4.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.64
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol (CID 106761590) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol is CC1CC(C)(C)CC1(O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
The InChIKey is MUZSELBHEZNKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClFO/c1-8-6-13(2,3)7-14(8,18)9-4-5-10(15)11(16)12(9)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol has a molecular weight of 335.64 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol is sourced from PubChem (CID 106761590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).