tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate

C16H21FN4O2 — CID 107240649

IUPACtert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
SMILESCn1ccnc1CNc1ccc(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21FN4O2/c1-16(2,3)23-15(22)20-13-9-11(5-6-12(13)17)19-10-14-18-7-8-21(14)4/h5-9,19H,10H2,1-4H3,(H,20,22)
InChIKeyDVGMVZRECJCHBH-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate (PubChem CID 107240649) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
PubChem CID107240649
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Nametert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
SMILESCn1ccnc1CNc1ccc(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21FN4O2/c1-16(2,3)23-15(22)20-13-9-11(5-6-12(13)17)19-10-14-18-7-8-21(14)4/h5-9,19H,10H2,1-4H3,(H,20,22)
InChIKeyDVGMVZRECJCHBH-UHFFFAOYSA-N
XLogP3.52
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-(furan-2-ylmethylamino)phenyl]carbamate
CID 107240685
tert-butyl N-[2-fluoro-5-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240582
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
CID 55058112
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
4-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087975
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[4-[(1-ethylimidazol-2-yl)methylamino]phenyl]carbamate
CID 103756740

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate (CID 107240649) is tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate is Cn1ccnc1CNc1ccc(F)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate?
The InChIKey is DVGMVZRECJCHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-16(2,3)23-15(22)20-13-9-11(5-6-12(13)17)19-10-14-18-7-8-21(14)4/h5-9,19H,10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate has a molecular weight of 320.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107240649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).