1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol

C22H24F3IO2 — CID 148970306

IUPAC1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol
SMILESC=C(I)c1ccc(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C22H24F3IO2/c1-14(26)16-10-11-19(18-9-5-4-8-17(16)18)21(12-6-7-13-21)28-15(2)20(3,27)22(23,24)25/h4-5,8-11,15,27H,1,6-7,12-13H2,2-3H3
InChIKeyPTSRFACPVPDRKK-UHFFFAOYSA-N
MW504.33 g/mol
LogP6.73
Rot. Bonds5

About 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol

1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol (PubChem CID 148970306) has the molecular formula C22H24F3IO2 and a molecular weight of 504.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol
PubChem CID148970306
Molecular FormulaC22H24F3IO2
Molecular Weight504.33 g/mol
Exact Mass504.08
IUPAC Name1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol
SMILESC=C(I)c1ccc(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C22H24F3IO2/c1-14(26)16-10-11-19(18-9-5-4-8-17(16)18)21(12-6-7-13-21)28-15(2)20(3,27)22(23,24)25/h4-5,8-11,15,27H,1,6-7,12-13H2,2-3H3
InChIKeyPTSRFACPVPDRKK-UHFFFAOYSA-N
XLogP6.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.33
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol (CID 148970306) is 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol is C=C(I)c1ccc(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)c2ccccc12.
What is the InChIKey of 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol?
The InChIKey is PTSRFACPVPDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3IO2/c1-14(26)16-10-11-19(18-9-5-4-8-17(16)18)21(12-6-7-13-21)28-15(2)20(3,27)22(23,24)25/h4-5,8-11,15,27H,1,6-7,12-13H2,2-3H3.
What are the key properties of 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol?
1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol has a molecular weight of 504.33 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[1-[4-(1-iodoethenyl)naphthalen-1-yl]cyclopentyl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 148970306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).