tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate

C12H14ClFN2O3 — CID 26043246

IUPACtert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,3)19-11(18)16-15-10(17)8-5-4-7(13)6-9(8)14/h4-6H,1-3H3,(H,15,17)(H,16,18)
InChIKeyLQWMTMKYAYCGSW-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate

tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate (PubChem CID 26043246) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
PubChem CID26043246
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Nametert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,3)19-11(18)16-15-10(17)8-5-4-7(13)6-9(8)14/h4-6H,1-3H3,(H,15,17)(H,16,18)
InChIKeyLQWMTMKYAYCGSW-UHFFFAOYSA-N
XLogP2.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
CID 171840016
4-chloro-N'-(4-chlorobenzoyl)-2-fluorobenzohydrazide
CID 9075928
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate
CID 21041215
N'-(4-chloro-2-fluorobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 9084627
methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
CID 94810009
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
4-chloro-2-fluoro-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884638
N'-(4-bromo-2-fluorobenzoyl)-5-chloro-2-methoxybenzohydrazide
CID 9085244
tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 51573379
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate (CID 26043246) is tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate?
The InChIKey is LQWMTMKYAYCGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-12(2,3)19-11(18)16-15-10(17)8-5-4-7(13)6-9(8)14/h4-6H,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate?
tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate has a molecular weight of 288.71 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate is sourced from PubChem (CID 26043246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).