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

C12H15ClFNO2 — CID 117236552

IUPACtert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(F)c1CCl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,3)17-11(16)15-10-6-4-5-9(14)8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyKYDMXRRTMKYUPX-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.91
Rot. Bonds2

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

tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate (PubChem CID 117236552) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
PubChem CID117236552
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nametert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(F)c1CCl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,3)17-11(16)15-10-6-4-5-9(14)8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyKYDMXRRTMKYUPX-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.91
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-(2-chlorosulfonyl-3-fluorophenyl)carbamate
CID 130882959
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
CID 162422240
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate
CID 14368472
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate (CID 117236552) is tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(F)c1CCl.
What is the InChIKey of tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate?
The InChIKey is KYDMXRRTMKYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,3)17-11(16)15-10-6-4-5-9(14)8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate?
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate has a molecular weight of 259.71 g/mol, XLogP of 3.91, 2 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-fluorophenyl]carbamate is sourced from PubChem (CID 117236552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).