(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate

C13H17BrF2O2 — CID 59185161

IUPAC(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17BrF2O2/c14-13(15,16)7-18-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyOAEOZTNXVYVTHY-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.73
Rot. Bonds3

About (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate

(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate (PubChem CID 59185161) has the molecular formula C13H17BrF2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
PubChem CID59185161
Molecular FormulaC13H17BrF2O2
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17BrF2O2/c14-13(15,16)7-18-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyOAEOZTNXVYVTHY-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate
CID 18757373
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 91242505
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
The IUPAC name of (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate (CID 59185161) is (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate.
What is the SMILES notation for (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
The canonical SMILES for (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate is O=C(OCC(F)(F)Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
The InChIKey is OAEOZTNXVYVTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O2/c14-13(15,16)7-18-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate has a molecular weight of 323.18 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate is sourced from PubChem (CID 59185161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).