tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate

C16H22FN3O2 — CID 103388659

IUPACtert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
SMILESCc1c(F)cc(C#N)cc1NC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O2/c1-10(9-19-15(21)22-16(3,4)5)20-14-7-12(8-18)6-13(17)11(14)2/h6-7,10,20H,9H2,1-5H3,(H,19,21)
InChIKeyIUADMBPJSMAZCA-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate

tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate (PubChem CID 103388659) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
PubChem CID103388659
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Nametert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
SMILESCc1c(F)cc(C#N)cc1NC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O2/c1-10(9-19-15(21)22-16(3,4)5)20-14-7-12(8-18)6-13(17)11(14)2/h6-7,10,20H,9H2,1-5H3,(H,19,21)
InChIKeyIUADMBPJSMAZCA-UHFFFAOYSA-N
XLogP3.33
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
tert-butyl N-[2-(2,3-dimethylanilino)propyl]carbamate
CID 103387317
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate
CID 156785875
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate (CID 103388659) is tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate is Cc1c(F)cc(C#N)cc1NC(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
The InChIKey is IUADMBPJSMAZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-10(9-19-15(21)22-16(3,4)5)20-14-7-12(8-18)6-13(17)11(14)2/h6-7,10,20H,9H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate has a molecular weight of 307.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate is sourced from PubChem (CID 103388659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).