(3-bromo-2-fluoropropyl) carbamate

C4H7BrFNO2 — CID 158576648

IUPAC(3-bromo-2-fluoropropyl) carbamate
SMILESNC(=O)OCC(F)CBr
InChIInChI=1S/C4H7BrFNO2/c5-1-3(6)2-9-4(7)8/h3H,1-2H2,(H2,7,8)
InChIKeyHSSXYDRHSVVHJZ-UHFFFAOYSA-N
MW200.01 g/mol
LogP0.81
Rot. Bonds3

About (3-bromo-2-fluoropropyl) carbamate

(3-bromo-2-fluoropropyl) carbamate (PubChem CID 158576648) has the molecular formula C4H7BrFNO2 and a molecular weight of 200.01 g/mol. Its IUPAC name is (3-bromo-2-fluoropropyl) carbamate.

Molecular Properties

Compound Name(3-bromo-2-fluoropropyl) carbamate
PubChem CID158576648
Molecular FormulaC4H7BrFNO2
Molecular Weight200.01 g/mol
Exact Mass198.96
IUPAC Name(3-bromo-2-fluoropropyl) carbamate
SMILESNC(=O)OCC(F)CBr
InChIInChI=1S/C4H7BrFNO2/c5-1-3(6)2-9-4(7)8/h3H,1-2H2,(H2,7,8)
InChIKeyHSSXYDRHSVVHJZ-UHFFFAOYSA-N
XLogP0.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.01
LogP ≤ 50.81
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

2,3-dibromopropyl carbamate
CID 541684
(2-bromo-3,3,3-trifluoropropyl) carbamate
CID 141368202
2-fluorobutyl hydrogen carbonate
CID 87127877
(2-amino-3,3,3-trifluoropropyl) carbamate
CID 175008737
2-iodopropyl carbamate
CID 87289235
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
(3-amino-2-hydroxypropyl) carbamate
CID 87536011
[(2S)-2-amino-3-(4-fluorophenyl)propyl] carbamate;hydrochloride
CID 70099504
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
amino 3-carbamoyloxy-2-methylpropanoate
CID 147855282
[(2R)-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 175027230
acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluoropropyl) carbamate?
The IUPAC name of (3-bromo-2-fluoropropyl) carbamate (CID 158576648) is (3-bromo-2-fluoropropyl) carbamate.
What is the SMILES notation for (3-bromo-2-fluoropropyl) carbamate?
The canonical SMILES for (3-bromo-2-fluoropropyl) carbamate is NC(=O)OCC(F)CBr.
What is the InChIKey of (3-bromo-2-fluoropropyl) carbamate?
The InChIKey is HSSXYDRHSVVHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrFNO2/c5-1-3(6)2-9-4(7)8/h3H,1-2H2,(H2,7,8).
What are the key properties of (3-bromo-2-fluoropropyl) carbamate?
(3-bromo-2-fluoropropyl) carbamate has a molecular weight of 200.01 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluoropropyl) carbamate is sourced from PubChem (CID 158576648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).