tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate

C15H22ClFN2O2 — CID 77462928

IUPACtert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CC(NC(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFN2O2/c1-15(2,3)21-14(20)18-12(9-19(4)5)10-7-6-8-11(16)13(10)17/h6-8,12H,9H2,1-5H3,(H,18,20)
InChIKeyNLNFFGXNFWUXFB-UHFFFAOYSA-N
MW316.80 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate

tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate (PubChem CID 77462928) has the molecular formula C15H22ClFN2O2 and a molecular weight of 316.80 g/mol. Its IUPAC name is tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate
PubChem CID77462928
Molecular FormulaC15H22ClFN2O2
Molecular Weight316.80 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CC(NC(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFN2O2/c1-15(2,3)21-14(20)18-12(9-19(4)5)10-7-6-8-11(16)13(10)17/h6-8,12H,9H2,1-5H3,(H,18,20)
InChIKeyNLNFFGXNFWUXFB-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
CID 24688788
tert-butyl N-(2-amino-2-phenylethyl)carbamate
CID 2771847
tert-butyl N-(2-amino-2-(2-fluorophenyl)ethyl)carbamate
CID 16244616
tert-butyl N-[2-amino-2-(4-fluorophenyl)ethyl]carbamate
CID 16244626
tert-butyl N-((2R)-2-amino-2-phenylethyl)carbamate
CID 20728605
tert-butyl N-((1S)-2-amino-1-phenylethyl)carbamate
CID 24256545
tert-butyl N-(2-amino-1-(3,4-difluorophenyl)ethyl)carbamate
CID 24689001
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]carbamate
CID 24689015
(S)-tert-Butyl (2-amino-2-phenylethyl)carbamate
CID 40638945
tert-butyl N-(2-amino-1-(3-chlorophenyl)ethyl)carbamate
CID 56686932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate (CID 77462928) is tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate is CN(C)CC(NC(=O)OC(C)(C)C)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate?
The InChIKey is NLNFFGXNFWUXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O2/c1-15(2,3)21-14(20)18-12(9-19(4)5)10-7-6-8-11(16)13(10)17/h6-8,12H,9H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate?
tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate has a molecular weight of 316.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 77462928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).