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

C12H15ClFNO2 — CID 137347631

IUPACtert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,3)17-11(16)15-7-8-5-4-6-9(14)10(8)13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyULAYEHIAIXECJA-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.50
Rot. Bonds2

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

tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate (PubChem CID 137347631) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
PubChem CID137347631
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nametert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,3)17-11(16)15-7-8-5-4-6-9(14)10(8)13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyULAYEHIAIXECJA-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
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1-(2-chloro-3-fluorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
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tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
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tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
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tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
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2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
methyl 2-chloro-6-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
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tert-butyl N-[[2-(4-fluoro-1H-indol-2-yl)phenyl]methyl]carbamate
CID 146189334
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
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3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate (CID 137347631) is tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate?
The InChIKey is ULAYEHIAIXECJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,3)17-11(16)15-7-8-5-4-6-9(14)10(8)13/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate?
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate has a molecular weight of 259.71 g/mol, XLogP of 3.50, 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-chloro-3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 137347631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).