tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate

C14H16ClF4N3O3 — CID 90065783

IUPACtert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate
SMILESCC(C)(C)OC(=O)NNc1cc(CNC(=O)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C14H16ClF4N3O3/c1-13(2,3)25-12(24)22-21-10-4-7(9(16)5-8(10)15)6-20-11(23)14(17,18)19/h4-5,21H,6H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyLMUYVCCPBZKHES-UHFFFAOYSA-N
MW385.75 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate

tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate (PubChem CID 90065783) has the molecular formula C14H16ClF4N3O3 and a molecular weight of 385.75 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate
PubChem CID90065783
Molecular FormulaC14H16ClF4N3O3
Molecular Weight385.75 g/mol
Exact Mass385.08
IUPAC Nametert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate
SMILESCC(C)(C)OC(=O)NNc1cc(CNC(=O)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C14H16ClF4N3O3/c1-13(2,3)25-12(24)22-21-10-4-7(9(16)5-8(10)15)6-20-11(23)14(17,18)19/h4-5,21H,6H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyLMUYVCCPBZKHES-UHFFFAOYSA-N
XLogP3.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.75
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
CID 90019676
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190282
N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190275
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide
CID 136538213
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[2-[2-(2,5-dichlorophenyl)hydrazinyl]-2-oxoethyl]carbamate
CID 142632500
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate (CID 90065783) is tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate is CC(C)(C)OC(=O)NNc1cc(CNC(=O)C(F)(F)F)c(F)cc1Cl.
What is the InChIKey of tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate?
The InChIKey is LMUYVCCPBZKHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF4N3O3/c1-13(2,3)25-12(24)22-21-10-4-7(9(16)5-8(10)15)6-20-11(23)14(17,18)19/h4-5,21H,6H2,1-3H3,(H,20,23)(H,22,24).
What are the key properties of tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate?
tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate has a molecular weight of 385.75 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate is sourced from PubChem (CID 90065783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).