1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol

C23H27F3O2 — CID 129118987

IUPAC1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol
SMILESC=C(C)c1ccc(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C23H27F3O2/c1-15(2)17-11-12-20(19-10-6-5-9-18(17)19)22(13-7-8-14-22)28-16(3)21(4,27)23(24,25)26/h5-6,9-12,16,27H,1,7-8,13-14H2,2-4H3
InChIKeyIXWRXUDUUWZLOX-UHFFFAOYSA-N
MW392.46 g/mol
LogP6.36
Rot. Bonds5

About 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol

1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol (PubChem CID 129118987) has the molecular formula C23H27F3O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol
PubChem CID129118987
Molecular FormulaC23H27F3O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol
SMILESC=C(C)c1ccc(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C23H27F3O2/c1-15(2)17-11-12-20(19-10-6-5-9-18(17)19)22(13-7-8-14-22)28-16(3)21(4,27)23(24,25)26/h5-6,9-12,16,27H,1,7-8,13-14H2,2-4H3
InChIKeyIXWRXUDUUWZLOX-UHFFFAOYSA-N
XLogP6.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol (CID 129118987) is 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol is C=C(C)c1ccc(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)c2ccccc12.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
The InChIKey is IXWRXUDUUWZLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O2/c1-15(2)17-11-12-20(19-10-6-5-9-18(17)19)22(13-7-8-14-22)28-16(3)21(4,27)23(24,25)26/h5-6,9-12,16,27H,1,7-8,13-14H2,2-4H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
1,1,1-trifluoro-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol has a molecular weight of 392.46 g/mol, XLogP of 6.36, 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-2-methyl-3-[1-(4-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol is sourced from PubChem (CID 129118987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).