tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate

C19H22BrFN2O2 — CID 114068440

IUPACtert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate
SMILESCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1ccc(F)cc1Br
InChIInChI=1S/C19H22BrFN2O2/c1-12(16-9-8-13(21)10-17(16)20)22-14-6-5-7-15(11-14)23-18(24)25-19(2,3)4/h5-12,22H,1-4H3,(H,23,24)
InChIKeyMTBSOHMFHRQEFB-UHFFFAOYSA-N
MW409.30 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate

tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate (PubChem CID 114068440) has the molecular formula C19H22BrFN2O2 and a molecular weight of 409.30 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate
PubChem CID114068440
Molecular FormulaC19H22BrFN2O2
Molecular Weight409.30 g/mol
Exact Mass408.08
IUPAC Nametert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate
SMILESCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1ccc(F)cc1Br
InChIInChI=1S/C19H22BrFN2O2/c1-12(16-9-8-13(21)10-17(16)20)22-14-6-5-7-15(11-14)23-18(24)25-19(2,3)4/h5-12,22H,1-4H3,(H,23,24)
InChIKeyMTBSOHMFHRQEFB-UHFFFAOYSA-N
XLogP6.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[1-(2,3-difluorophenyl)ethylamino]phenyl]carbamate
CID 114058208
3-[1-(2-bromo-4-fluorophenyl)ethylamino]benzamide
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tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
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tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117
tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate
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tert-butyl N-[3-[1-(1-methylpyrazol-4-yl)ethylamino]phenyl]carbamate
CID 107239819
tert-butyl N-[4-[1-(3,5-difluorophenyl)ethylamino]phenyl]carbamate
CID 113354871
methyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]phenyl]carbamate
CID 83119373
methyl N-[3-[(2-bromo-5-fluorophenyl)methylamino]phenyl]carbamate
CID 103866126
tert-butyl N-[3-(1-methoxybutan-2-ylamino)phenyl]carbamate
CID 107239913
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
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tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate (CID 114068440) is tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate is CC(Nc1cccc(NC(=O)OC(C)(C)C)c1)c1ccc(F)cc1Br.
What is the InChIKey of tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate?
The InChIKey is MTBSOHMFHRQEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O2/c1-12(16-9-8-13(21)10-17(16)20)22-14-6-5-7-15(11-14)23-18(24)25-19(2,3)4/h5-12,22H,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate?
tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate has a molecular weight of 409.30 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate is sourced from PubChem (CID 114068440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).