N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide

C13H15BrFNO2 — CID 80980336

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NCc2cc(Br)ccc2F)O1
InChIInChI=1S/C13H15BrFNO2/c1-8-2-5-12(18-8)13(17)16-7-9-6-10(14)3-4-11(9)15/h3-4,6,8,12H,2,5,7H2,1H3,(H,16,17)
InChIKeyPXGMKHPUUZDXEY-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.77
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide (PubChem CID 80980336) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide
PubChem CID80980336
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NCc2cc(Br)ccc2F)O1
InChIInChI=1S/C13H15BrFNO2/c1-8-2-5-12(18-8)13(17)16-7-9-6-10(14)3-4-11(9)15/h3-4,6,8,12H,2,5,7H2,1H3,(H,16,17)
InChIKeyPXGMKHPUUZDXEY-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-amino-2-hydroxyphenyl)methyl]-5-methyloxolane-2-carboxamide
CID 81325159
1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 47162787
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789465
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
N-(4-bromophenyl)-5-methyloxolane-2-carboxamide
CID 80949197
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
2-(5-bromo-2-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115839233
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177804
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide (CID 80980336) is N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)NCc2cc(Br)ccc2F)O1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide?
The InChIKey is PXGMKHPUUZDXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8-2-5-12(18-8)13(17)16-7-9-6-10(14)3-4-11(9)15/h3-4,6,8,12H,2,5,7H2,1H3,(H,16,17).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide has a molecular weight of 316.17 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 80980336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).