(2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate

C18H23FO3 — CID 167845999

IUPAC(2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate
SMILESCC1(C)CC(C(=O)OCC(F)C2CCC2)c2ccccc2O1
InChIInChI=1S/C18H23FO3/c1-18(2)10-14(13-8-3-4-9-16(13)22-18)17(20)21-11-15(19)12-6-5-7-12/h3-4,8-9,12,14-15H,5-7,10-11H2,1-2H3
InChIKeyKWBVFVXDUZQAJJ-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.01
Rot. Bonds4

About (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate

(2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate (PubChem CID 167845999) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate.

Molecular Properties

Compound Name(2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate
PubChem CID167845999
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name(2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate
SMILESCC1(C)CC(C(=O)OCC(F)C2CCC2)c2ccccc2O1
InChIInChI=1S/C18H23FO3/c1-18(2)10-14(13-8-3-4-9-16(13)22-18)17(20)21-11-15(19)12-6-5-7-12/h3-4,8-9,12,14-15H,5-7,10-11H2,1-2H3
InChIKeyKWBVFVXDUZQAJJ-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate
CID 81137214
2-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-methoxypropanamide
CID 120992686
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]oxyacetamide
CID 112673304
(2R)-2-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 119331766
ethyl 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]acetate
CID 81136675
3-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylbutanamide;hydrochloride
CID 120501370
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propan-1-ol
CID 81136488
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3,4-dihydrochromene-4-carboxamide
CID 167987943
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-fluorophenoxy)acetamide
CID 132651349
4-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)pentanamide;hydrochloride
CID 120563166
(2S)-2-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-methylpentanamide
CID 119797980
N-cycloheptyl-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81137115

Frequently Asked Questions

What is the IUPAC name of (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
The IUPAC name of (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate (CID 167845999) is (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate.
What is the SMILES notation for (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
The canonical SMILES for (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate is CC1(C)CC(C(=O)OCC(F)C2CCC2)c2ccccc2O1.
What is the InChIKey of (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
The InChIKey is KWBVFVXDUZQAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-18(2)10-14(13-8-3-4-9-16(13)22-18)17(20)21-11-15(19)12-6-5-7-12/h3-4,8-9,12,14-15H,5-7,10-11H2,1-2H3.
What are the key properties of (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate?
(2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclobutyl-2-fluoroethyl) 2,2-dimethyl-3,4-dihydrochromene-4-carboxylate is sourced from PubChem (CID 167845999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).