(2-bromo-3,3,3-trifluoropropyl) carbamate

C4H5BrF3NO2 — CID 141368202

IUPAC(2-bromo-3,3,3-trifluoropropyl) carbamate
SMILESNC(=O)OCC(Br)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO2/c5-2(4(6,7)8)1-11-3(9)10/h2H,1H2,(H2,9,10)
InChIKeyAYAJDSYCHXSCQB-UHFFFAOYSA-N
MW235.99 g/mol
LogP1.41
Rot. Bonds2

About (2-bromo-3,3,3-trifluoropropyl) carbamate

(2-bromo-3,3,3-trifluoropropyl) carbamate (PubChem CID 141368202) has the molecular formula C4H5BrF3NO2 and a molecular weight of 235.99 g/mol. Its IUPAC name is (2-bromo-3,3,3-trifluoropropyl) carbamate.

Molecular Properties

Compound Name(2-bromo-3,3,3-trifluoropropyl) carbamate
PubChem CID141368202
Molecular FormulaC4H5BrF3NO2
Molecular Weight235.99 g/mol
Exact Mass234.95
IUPAC Name(2-bromo-3,3,3-trifluoropropyl) carbamate
SMILESNC(=O)OCC(Br)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO2/c5-2(4(6,7)8)1-11-3(9)10/h2H,1H2,(H2,9,10)
InChIKeyAYAJDSYCHXSCQB-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.99
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3,3,3-trifluoropropyl) carbamate
CID 175008737
2,3-dibromopropyl carbamate
CID 541684
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
(3-bromo-2-fluoropropyl) carbamate
CID 158576648
2-bromo-1,1,1-trifluoro-3-[2-(2-methoxyethoxy)ethoxy]propane
CID 104561199
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
CID 162536281
[(2R)-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 175027230
2-iodopropyl carbamate
CID 87289235
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
3,4,4,4-tetrafluorobutanamide
CID 143771998
3,3,3-trifluoropropyl carbamate
CID 3768992

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,3,3-trifluoropropyl) carbamate?
The IUPAC name of (2-bromo-3,3,3-trifluoropropyl) carbamate (CID 141368202) is (2-bromo-3,3,3-trifluoropropyl) carbamate.
What is the SMILES notation for (2-bromo-3,3,3-trifluoropropyl) carbamate?
The canonical SMILES for (2-bromo-3,3,3-trifluoropropyl) carbamate is NC(=O)OCC(Br)C(F)(F)F.
What is the InChIKey of (2-bromo-3,3,3-trifluoropropyl) carbamate?
The InChIKey is AYAJDSYCHXSCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF3NO2/c5-2(4(6,7)8)1-11-3(9)10/h2H,1H2,(H2,9,10).
What are the key properties of (2-bromo-3,3,3-trifluoropropyl) carbamate?
(2-bromo-3,3,3-trifluoropropyl) carbamate has a molecular weight of 235.99 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,3,3-trifluoropropyl) carbamate is sourced from PubChem (CID 141368202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).