tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate

C15H18BrFO2 — CID 58136309

IUPACtert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFO2/c1-14(2,3)19-13(18)15(6-7-15)9-10-8-11(16)4-5-12(10)17/h4-5,8H,6-7,9H2,1-3H3
InChIKeyUPUARWBGWLARPI-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate

tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 58136309) has the molecular formula C15H18BrFO2 and a molecular weight of 329.21 g/mol. Its IUPAC name is tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
PubChem CID58136309
Molecular FormulaC15H18BrFO2
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Nametert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFO2/c1-14(2,3)19-13(18)15(6-7-15)9-10-8-11(16)4-5-12(10)17/h4-5,8H,6-7,9H2,1-3H3
InChIKeyUPUARWBGWLARPI-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91412005
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65147295
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
[1-[(5-bromo-2-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanol
CID 66026576
4-bromo-2-[[1-(1-bromoethyl)cyclopropyl]methyl]-1-fluorobenzene
CID 106798566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate (CID 58136309) is tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is UPUARWBGWLARPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2/c1-14(2,3)19-13(18)15(6-7-15)9-10-8-11(16)4-5-12(10)17/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 329.21 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58136309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).