1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol

C24H29F3O2 — CID 158032746

IUPAC1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol
SMILESC=C(C)c1cccc2c(C3(OC(C)(C)C(C)(O)C(F)(F)F)CCCC3)cccc12
InChIInChI=1S/C24H29F3O2/c1-16(2)17-10-8-12-19-18(17)11-9-13-20(19)23(14-6-7-15-23)29-21(3,4)22(5,28)24(25,26)27/h8-13,28H,1,6-7,14-15H2,2-5H3
InChIKeyDTBFIOXTEZVWIH-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.75
Rot. Bonds5

About 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol

1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol (PubChem CID 158032746) has the molecular formula C24H29F3O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol
PubChem CID158032746
Molecular FormulaC24H29F3O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol
SMILESC=C(C)c1cccc2c(C3(OC(C)(C)C(C)(O)C(F)(F)F)CCCC3)cccc12
InChIInChI=1S/C24H29F3O2/c1-16(2)17-10-8-12-19-18(17)11-9-13-20(19)23(14-6-7-15-23)29-21(3,4)22(5,28)24(25,26)27/h8-13,28H,1,6-7,14-15H2,2-5H3
InChIKeyDTBFIOXTEZVWIH-UHFFFAOYSA-N
XLogP6.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,6S)-6-naphthalen-2-yloxan-2-yl]methanol
CID 71458452
[(2R,6S)-6-naphthalen-1-yloxan-2-yl]methanol
CID 71458453
3,3,3-Trifluoro-2-(1-naphthyl)-propane-1,2-diol
CID 85816196
(3R)-3-naphthalen-2-yl-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane
CID 166442986
(2R)-2-naphthalen-2-yl-2-(2,2,2-trifluoroethyl)oxolane
CID 166443762
2-[3,3-Difluoro-1-(2-methoxyethoxy)propyl]naphthalene
CID 155927345
(+/-)-2-(2-Naphthylmethoxy)-3,3,3-trifluoro-2-methylpropionic acid
CID 13384287
(+/-)-2-(1-Naphthylmethoxy)-3,3,3-trifluoro-2-methylpropionic acid
CID 13384293
1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]propan-2-ol
CID 23528229
1,1,1,3,3,3-Hexafluoro-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]propan-2-ol
CID 23528238
1,1,1,3,3,3-Hexafluoro-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]propan-2-ol
CID 23528241
2-(1-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)isochroman-1-yl)ethanol
CID 57691440

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol (CID 158032746) is 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol is C=C(C)c1cccc2c(C3(OC(C)(C)C(C)(O)C(F)(F)F)CCCC3)cccc12.
What is the InChIKey of 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
The InChIKey is DTBFIOXTEZVWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O2/c1-16(2)17-10-8-12-19-18(17)11-9-13-20(19)23(14-6-7-15-23)29-21(3,4)22(5,28)24(25,26)27/h8-13,28H,1,6-7,14-15H2,2-5H3.
What are the key properties of 1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol?
1,1,1-trifluoro-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol has a molecular weight of 406.49 g/mol, XLogP of 6.75, 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-2,3-dimethyl-3-[1-(5-prop-1-en-2-ylnaphthalen-1-yl)cyclopentyl]oxybutan-2-ol is sourced from PubChem (CID 158032746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).