tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate

C15H18BrF2NO3 — CID 164606981

IUPACtert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(COc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C15H18BrF2NO3/c1-14(2,3)22-13(20)19-15(4-5-15)8-21-12-7-10(17)9(16)6-11(12)18/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyUBLXSNFXKAFHEE-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate

tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate (PubChem CID 164606981) has the molecular formula C15H18BrF2NO3 and a molecular weight of 378.21 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate
PubChem CID164606981
Molecular FormulaC15H18BrF2NO3
Molecular Weight378.21 g/mol
Exact Mass377.04
IUPAC Nametert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(COc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C15H18BrF2NO3/c1-14(2,3)22-13(20)19-15(4-5-15)8-21-12-7-10(17)9(16)6-11(12)18/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyUBLXSNFXKAFHEE-UHFFFAOYSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(4-acetyl-2-methoxyphenoxy)methyl]cyclopropyl]carbamate
CID 66671985
tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate
CID 164607130
methyl 5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methoxy]benzoate
CID 170564432
tert-butyl 3-(4-bromo-2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608183
tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate
CID 164607101
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl N-[1-[(2-amino-4-chloro-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopropyl]carbamate
CID 156861889
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate (CID 164606981) is tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(COc2cc(F)c(Br)cc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate?
The InChIKey is UBLXSNFXKAFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO3/c1-14(2,3)22-13(20)19-15(4-5-15)8-21-12-7-10(17)9(16)6-11(12)18/h6-7H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate?
tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate has a molecular weight of 378.21 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate is sourced from PubChem (CID 164606981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).