tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate

C14H17FN2O2 — CID 83410756

IUPACtert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(C#N)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)17(4)9-11-7-5-6-10(8-16)12(11)15/h5-7H,9H2,1-4H3
InChIKeyWQZMJZJHUXEMAW-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate (PubChem CID 83410756) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
PubChem CID83410756
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Nametert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(C#N)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)17(4)9-11-7-5-6-10(8-16)12(11)15/h5-7H,9H2,1-4H3
InChIKeyWQZMJZJHUXEMAW-UHFFFAOYSA-N
XLogP3.06
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
CID 169245492
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate
CID 169245612
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103851687
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate (CID 83410756) is tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate is CN(Cc1cccc(C#N)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate?
The InChIKey is WQZMJZJHUXEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)17(4)9-11-7-5-6-10(8-16)12(11)15/h5-7H,9H2,1-4H3.
What are the key properties of tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate has a molecular weight of 264.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 83410756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).