1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol

C22H25BrF2O — CID 58995690

IUPAC1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
SMILESC=C(C1CCC(CCC)CC1)C(O)c1cc2cc(F)c(F)cc2cc1Br
InChIInChI=1S/C22H25BrF2O/c1-3-4-14-5-7-15(8-6-14)13(2)22(26)18-9-16-11-20(24)21(25)12-17(16)10-19(18)23/h9-12,14-15,22,26H,2-8H2,1H3
InChIKeyPIYWMXKKOHPIHE-UHFFFAOYSA-N
MW423.34 g/mol
LogP7.08
Rot. Bonds5

About 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol

1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol (PubChem CID 58995690) has the molecular formula C22H25BrF2O and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
PubChem CID58995690
Molecular FormulaC22H25BrF2O
Molecular Weight423.34 g/mol
Exact Mass422.11
IUPAC Name1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
SMILESC=C(C1CCC(CCC)CC1)C(O)c1cc2cc(F)c(F)cc2cc1Br
InChIInChI=1S/C22H25BrF2O/c1-3-4-14-5-7-15(8-6-14)13(2)22(26)18-9-16-11-20(24)21(25)12-17(16)10-19(18)23/h9-12,14-15,22,26H,2-8H2,1H3
InChIKeyPIYWMXKKOHPIHE-UHFFFAOYSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The IUPAC name of 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol (CID 58995690) is 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol.
What is the SMILES notation for 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The canonical SMILES for 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol is C=C(C1CCC(CCC)CC1)C(O)c1cc2cc(F)c(F)cc2cc1Br.
What is the InChIKey of 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The InChIKey is PIYWMXKKOHPIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF2O/c1-3-4-14-5-7-15(8-6-14)13(2)22(26)18-9-16-11-20(24)21(25)12-17(16)10-19(18)23/h9-12,14-15,22,26H,2-8H2,1H3.
What are the key properties of 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol has a molecular weight of 423.34 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol is sourced from PubChem (CID 58995690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).