1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol

C16H21BrClFO — CID 106761218

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol
SMILESCC(C)(C)C1CCCCC1(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H21BrClFO/c1-15(2,3)12-6-4-5-9-16(12,20)10-7-8-11(17)13(18)14(10)19/h7-8,12,20H,4-6,9H2,1-3H3
InChIKeyWPFGBLXMXYBVHG-UHFFFAOYSA-N
MW363.70 g/mol
LogP5.67
Rot. Bonds1

About 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol

1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol (PubChem CID 106761218) has the molecular formula C16H21BrClFO and a molecular weight of 363.70 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol
PubChem CID106761218
Molecular FormulaC16H21BrClFO
Molecular Weight363.70 g/mol
Exact Mass362.04
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol
SMILESCC(C)(C)C1CCCCC1(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H21BrClFO/c1-15(2,3)12-6-4-5-9-16(12,20)10-7-8-11(17)13(18)14(10)19/h7-8,12,20H,4-6,9H2,1-3H3
InChIKeyWPFGBLXMXYBVHG-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.70
LogP ≤ 55.67
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-tert-butylcyclohexan-1-ol?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol (CID 106761218) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol is CC(C)(C)C1CCCCC1(O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol?
The InChIKey is WPFGBLXMXYBVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClFO/c1-15(2,3)12-6-4-5-9-16(12,20)10-7-8-11(17)13(18)14(10)19/h7-8,12,20H,4-6,9H2,1-3H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol?
1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol has a molecular weight of 363.70 g/mol, XLogP of 5.67, 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-tert-butylcyclohexan-1-ol is sourced from PubChem (CID 106761218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).