tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate

C9H15ClFNO2 — CID 153388228

IUPACtert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)CCl
InChIInChI=1S/C9H15ClFNO2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11/h5H,4,6H2,1-3H3,(H,12,13)
InChIKeyVQTRUYQKRPYYTA-UHFFFAOYSA-N
MW223.67 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate (PubChem CID 153388228) has the molecular formula C9H15ClFNO2 and a molecular weight of 223.67 g/mol. Its IUPAC name is tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
PubChem CID153388228
Molecular FormulaC9H15ClFNO2
Molecular Weight223.67 g/mol
Exact Mass223.08
IUPAC Nametert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)CCl
InChIInChI=1S/C9H15ClFNO2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11/h5H,4,6H2,1-3H3,(H,12,13)
InChIKeyVQTRUYQKRPYYTA-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.67
LogP ≤ 52.60
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

tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
2-oxoethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 87269499
tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate
CID 66982908
tert-butyl N-(3,3-difluoro-2-oxopropyl)carbamate
CID 105462603
tert-butyl N-(2-amino-2-oxoethyl)carbamate;ethane;prop-1-ene
CID 144701048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate (CID 153388228) is tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)CCl.
What is the InChIKey of tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate?
The InChIKey is VQTRUYQKRPYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClFNO2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11/h5H,4,6H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate has a molecular weight of 223.67 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 153388228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).