tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate

C13H18ClFN2O2 — CID 107237052

IUPACtert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O2/c1-8(9-5-6-10(14)11(15)7-9)16-17-12(18)19-13(2,3)4/h5-8,16H,1-4H3,(H,17,18)
InChIKeyZMPZHOVIPKVFNP-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate

tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate (PubChem CID 107237052) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
PubChem CID107237052
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Nametert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O2/c1-8(9-5-6-10(14)11(15)7-9)16-17-12(18)19-13(2,3)4/h5-8,16H,1-4H3,(H,17,18)
InChIKeyZMPZHOVIPKVFNP-UHFFFAOYSA-N
XLogP3.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.57
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-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
4-[(1R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoic acid
CID 124664887
tert-butyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]carbamate
CID 107236604
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-(1-pyridin-4-ylethylamino)carbamate
CID 16732605
tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
CID 107236963
tert-butyl N-[1-(4-propylphenyl)ethylamino]carbamate
CID 107236879
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
CID 83069851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate (CID 107237052) is tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate is CC(NNC(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate?
The InChIKey is ZMPZHOVIPKVFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-8(9-5-6-10(14)11(15)7-9)16-17-12(18)19-13(2,3)4/h5-8,16H,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate?
tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate has a molecular weight of 288.75 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate is sourced from PubChem (CID 107237052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).