N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine

C16H23BrFNO — CID 62719395

IUPACN-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2ccc(F)c(Br)c2)CCOC1
InChIInChI=1S/C16H23BrFNO/c1-12(2)9-19-10-16(5-6-20-11-16)8-13-3-4-15(18)14(17)7-13/h3-4,7,12,19H,5-6,8-11H2,1-2H3
InChIKeyYRCCOQGEOJKCJL-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.78
Rot. Bonds6

About N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine

N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62719395) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID62719395
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC NameN-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2ccc(F)c(Br)c2)CCOC1
InChIInChI=1S/C16H23BrFNO/c1-12(2)9-19-10-16(5-6-20-11-16)8-13-3-4-15(18)14(17)7-13/h3-4,7,12,19H,5-6,8-11H2,1-2H3
InChIKeyYRCCOQGEOJKCJL-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine (CID 62719395) is N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(Cc2ccc(F)c(Br)c2)CCOC1.
What is the InChIKey of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YRCCOQGEOJKCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-12(2)9-19-10-16(5-6-20-11-16)8-13-3-4-15(18)14(17)7-13/h3-4,7,12,19H,5-6,8-11H2,1-2H3.
What are the key properties of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 344.27 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62719395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).