tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate

C14H17FN2O2 — CID 107240618

IUPACtert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
SMILESC#CCNc1ccc(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H17FN2O2/c1-5-8-16-10-6-7-11(15)12(9-10)17-13(18)19-14(2,3)4/h1,6-7,9,16H,8H2,2-4H3,(H,17,18)
InChIKeyVDORMVWJNYFGTO-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate

tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate (PubChem CID 107240618) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
PubChem CID107240618
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Nametert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
SMILESC#CCNc1ccc(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H17FN2O2/c1-5-8-16-10-6-7-11(15)12(9-10)17-13(18)19-14(2,3)4/h1,6-7,9,16H,8H2,2-4H3,(H,17,18)
InChIKeyVDORMVWJNYFGTO-UHFFFAOYSA-N
XLogP3.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[2-fluoro-5-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240582
tert-butyl N-[2-fluoro-5-[(3-methoxy-2-methylpropyl)amino]phenyl]carbamate
CID 107240693
tert-butyl N-[2-fluoro-5-(furan-2-ylmethylamino)phenyl]carbamate
CID 107240685
tert-butyl N-[2-fluoro-5-(pyrazin-2-ylmethylamino)phenyl]carbamate
CID 107240673
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536
tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
CID 107240649
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[5-(cyclohexylamino)-2-fluorophenyl]carbamate
CID 107240679
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate (CID 107240618) is tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate is C#CCNc1ccc(F)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate?
The InChIKey is VDORMVWJNYFGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-5-8-16-10-6-7-11(15)12(9-10)17-13(18)19-14(2,3)4/h1,6-7,9,16H,8H2,2-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate?
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate has a molecular weight of 264.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate is sourced from PubChem (CID 107240618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).