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

C16H22FN3O2 — CID 103821802

IUPACtert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
SMILESCc1c(F)cc(C#N)cc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O2/c1-11-13(17)8-12(10-18)9-14(11)19-6-5-7-20-15(21)22-16(2,3)4/h8-9,19H,5-7H2,1-4H3,(H,20,21)
InChIKeySJRMOCUIFDZCER-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.33
Rot. Bonds5

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

tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate (PubChem CID 103821802) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
PubChem CID103821802
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Nametert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
SMILESCc1c(F)cc(C#N)cc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O2/c1-11-13(17)8-12(10-18)9-14(11)19-6-5-7-20-15(21)22-16(2,3)4/h8-9,19H,5-7H2,1-4H3,(H,20,21)
InChIKeySJRMOCUIFDZCER-UHFFFAOYSA-N
XLogP3.33
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate (CID 103821802) is tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate is Cc1c(F)cc(C#N)cc1NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
The InChIKey is SJRMOCUIFDZCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-11-13(17)8-12(10-18)9-14(11)19-6-5-7-20-15(21)22-16(2,3)4/h8-9,19H,5-7H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate?
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate has a molecular weight of 307.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate is sourced from PubChem (CID 103821802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).