tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate

C16H18BrFN2O2S — CID 103697112

IUPACtert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C16H18BrFN2O2S/c1-16(2,3)22-15(21)20-11-4-5-13(18)14(7-11)19-8-12-6-10(17)9-23-12/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyFLZWTLZXJWGLEY-UHFFFAOYSA-N
MW401.30 g/mol
LogP5.61
Rot. Bonds4

About tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate (PubChem CID 103697112) has the molecular formula C16H18BrFN2O2S and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
PubChem CID103697112
Molecular FormulaC16H18BrFN2O2S
Molecular Weight401.30 g/mol
Exact Mass400.03
IUPAC Nametert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C16H18BrFN2O2S/c1-16(2,3)22-15(21)20-11-4-5-13(18)14(7-11)19-8-12-6-10(17)9-23-12/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyFLZWTLZXJWGLEY-UHFFFAOYSA-N
XLogP5.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate (CID 103697112) is tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c(NCc2cc(Br)cs2)c1.
What is the InChIKey of tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
The InChIKey is FLZWTLZXJWGLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O2S/c1-16(2,3)22-15(21)20-11-4-5-13(18)14(7-11)19-8-12-6-10(17)9-23-12/h4-7,9,19H,8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate has a molecular weight of 401.30 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 103697112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).