1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol

C14H17BrF2O — CID 106941537

IUPAC1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
SMILESCC1CC(C)(C)CC1(O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H17BrF2O/c1-8-6-13(2,3)7-14(8,18)11-10(16)5-4-9(15)12(11)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyDDXJKQLYVIFPLJ-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.37
Rot. Bonds1

About 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol

1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol (PubChem CID 106941537) has the molecular formula C14H17BrF2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
PubChem CID106941537
Molecular FormulaC14H17BrF2O
Molecular Weight319.19 g/mol
Exact Mass318.04
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
SMILESCC1CC(C)(C)CC1(O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H17BrF2O/c1-8-6-13(2,3)7-14(8,18)11-10(16)5-4-9(15)12(11)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyDDXJKQLYVIFPLJ-UHFFFAOYSA-N
XLogP4.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol (CID 106941537) is 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol is CC1CC(C)(C)CC1(O)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
The InChIKey is DDXJKQLYVIFPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2O/c1-8-6-13(2,3)7-14(8,18)11-10(16)5-4-9(15)12(11)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol?
1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol has a molecular weight of 319.19 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol is sourced from PubChem (CID 106941537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).