3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate

C16H17FO2 — CID 114088303

IUPAC3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate
SMILESCC(C)C(C)OC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H17FO2/c1-10(2)11(3)19-16(18)14-8-9-15(17)13-7-5-4-6-12(13)14/h4-11H,1-3H3
InChIKeyFVSUGIHUBGHARO-UHFFFAOYSA-N
MW260.31 g/mol
LogP4.18
Rot. Bonds3

About 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate

3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate (PubChem CID 114088303) has the molecular formula C16H17FO2 and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate
PubChem CID114088303
Molecular FormulaC16H17FO2
Molecular Weight260.31 g/mol
Exact Mass260.12
IUPAC Name3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate
SMILESCC(C)C(C)OC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H17FO2/c1-10(2)11(3)19-16(18)14-8-9-15(17)13-7-5-4-6-12(13)14/h4-11H,1-3H3
InChIKeyFVSUGIHUBGHARO-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate
CID 122191729
cyclopropylmethyl 4-fluoronaphthalene-1-carboxylate
CID 114088299
4-fluoro-N-(2-methylbutyl)naphthalene-1-carboxamide
CID 114088224
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone
CID 146006982
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
N'-acetyl-4-fluoronaphthalene-1-carbohydrazide
CID 114088219
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
dipropan-2-yl perylene-3,9-dicarboxylate
CID 86028819
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 41470143
4-fluoro-N-(2-hydroxybutyl)naphthalene-1-carboxamide
CID 114088238

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate?
The IUPAC name of 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate (CID 114088303) is 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate.
What is the SMILES notation for 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate is CC(C)C(C)OC(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate?
The InChIKey is FVSUGIHUBGHARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO2/c1-10(2)11(3)19-16(18)14-8-9-15(17)13-7-5-4-6-12(13)14/h4-11H,1-3H3.
What are the key properties of 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate?
3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-fluoronaphthalene-1-carboxylate is sourced from PubChem (CID 114088303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).