[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate

C19H21F3O2 — CID 58252740

IUPAC[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate
SMILESCCC(C)(C)c1ccc2cc(OC(=O)CCC(F)(F)F)ccc2c1
InChIInChI=1S/C19H21F3O2/c1-4-18(2,3)15-7-5-14-12-16(8-6-13(14)11-15)24-17(23)9-10-19(20,21)22/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyAHRQPRWGDMDQBB-UHFFFAOYSA-N
MW338.37 g/mol
LogP5.78
Rot. Bonds5

About [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate

[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate (PubChem CID 58252740) has the molecular formula C19H21F3O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate
PubChem CID58252740
Molecular FormulaC19H21F3O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate
SMILESCCC(C)(C)c1ccc2cc(OC(=O)CCC(F)(F)F)ccc2c1
InChIInChI=1S/C19H21F3O2/c1-4-18(2,3)15-7-5-14-12-16(8-6-13(14)11-15)24-17(23)9-10-19(20,21)22/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyAHRQPRWGDMDQBB-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072155
methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
CID 56627432
(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072172
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
CID 175284229
methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate
CID 56615123
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate
CID 22976480
hydrazinyl 3-[4-(2-methylbutan-2-yl)phenoxy]propanoate
CID 66336904

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate?
The IUPAC name of [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate (CID 58252740) is [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate.
What is the SMILES notation for [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate?
The canonical SMILES for [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate is CCC(C)(C)c1ccc2cc(OC(=O)CCC(F)(F)F)ccc2c1.
What is the InChIKey of [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate?
The InChIKey is AHRQPRWGDMDQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2/c1-4-18(2,3)15-7-5-14-12-16(8-6-13(14)11-15)24-17(23)9-10-19(20,21)22/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate?
[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate has a molecular weight of 338.37 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate is sourced from PubChem (CID 58252740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).