2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate

C17H26F2O3 — CID 58225785

IUPAC2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate
SMILESCCCCOC12CC3CC(C1)C(C(=O)OCC(F)F)C(C3)C2
InChIInChI=1S/C17H26F2O3/c1-2-3-4-22-17-7-11-5-12(8-17)15(13(6-11)9-17)16(20)21-10-14(18)19/h11-15H,2-10H2,1H3
InChIKeyZTGLNRISTIQPNU-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.81
Rot. Bonds7

About 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate

2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate (PubChem CID 58225785) has the molecular formula C17H26F2O3 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate
PubChem CID58225785
Molecular FormulaC17H26F2O3
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate
SMILESCCCCOC12CC3CC(C1)C(C(=O)OCC(F)F)C(C3)C2
InChIInChI=1S/C17H26F2O3/c1-2-3-4-22-17-7-11-5-12(8-17)15(13(6-11)9-17)16(20)21-10-14(18)19/h11-15H,2-10H2,1H3
InChIKeyZTGLNRISTIQPNU-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 5-butoxyadamantane-2-carboxylate;2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-methoxyadamantane-1-carboxylate
CID 158057148
4-(1-adamantyloxy)butyl acetate
CID 134839652
1-(butoxymethoxy)adamantane
CID 11310968
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647
(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate
CID 156899541
1-ethoxy-4-methyladamantane
CID 141189891
5-(2-methylsulfonylethoxy)adamantan-2-amine
CID 68518242
tridecyl adamantane-1-carboxylate
CID 585445
1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid
CID 129105639
2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
CID 18659031
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
CID 164965860
CID 164965860

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate?
The IUPAC name of 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate (CID 58225785) is 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate is CCCCOC12CC3CC(C1)C(C(=O)OCC(F)F)C(C3)C2.
What is the InChIKey of 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate?
The InChIKey is ZTGLNRISTIQPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O3/c1-2-3-4-22-17-7-11-5-12(8-17)15(13(6-11)9-17)16(20)21-10-14(18)19/h11-15H,2-10H2,1H3.
What are the key properties of 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate?
2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate has a molecular weight of 316.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate is sourced from PubChem (CID 58225785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).