N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine

C14H19BrFNO — CID 62718662

IUPACN-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(Br)cc2F)CCOC1
InChIInChI=1S/C14H19BrFNO/c1-2-17-9-14(5-6-18-10-14)8-11-3-4-12(15)7-13(11)16/h3-4,7,17H,2,5-6,8-10H2,1H3
InChIKeyGGDUMABGDJLIOE-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.15
Rot. Bonds5

About N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine

N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine (PubChem CID 62718662) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine
PubChem CID62718662
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC NameN-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(Br)cc2F)CCOC1
InChIInChI=1S/C14H19BrFNO/c1-2-17-9-14(5-6-18-10-14)8-11-3-4-12(15)7-13(11)16/h3-4,7,17H,2,5-6,8-10H2,1H3
InChIKeyGGDUMABGDJLIOE-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine (CID 62718662) is N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine is CCNCC1(Cc2ccc(Br)cc2F)CCOC1.
What is the InChIKey of N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine?
The InChIKey is GGDUMABGDJLIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-2-17-9-14(5-6-18-10-14)8-11-3-4-12(15)7-13(11)16/h3-4,7,17H,2,5-6,8-10H2,1H3.
What are the key properties of N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine?
N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine has a molecular weight of 316.21 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 62718662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).