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

C13H17BrFNO — CID 62720087

IUPAC1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(Br)cc2F)CCOC1
InChIInChI=1S/C13H17BrFNO/c1-16-8-13(4-5-17-9-13)7-10-2-3-11(14)6-12(10)15/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyLHSPOUGYCMDEOE-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.76
Rot. Bonds4

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

1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine (PubChem CID 62720087) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
PubChem CID62720087
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(Br)cc2F)CCOC1
InChIInChI=1S/C13H17BrFNO/c1-16-8-13(4-5-17-9-13)7-10-2-3-11(14)6-12(10)15/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyLHSPOUGYCMDEOE-UHFFFAOYSA-N
XLogP2.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine (CID 62720087) is 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine is CNCC1(Cc2ccc(Br)cc2F)CCOC1.
What is the InChIKey of 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
The InChIKey is LHSPOUGYCMDEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-16-8-13(4-5-17-9-13)7-10-2-3-11(14)6-12(10)15/h2-3,6,16H,4-5,7-9H2,1H3.
What are the key properties of 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine has a molecular weight of 302.19 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromo-2-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine is sourced from PubChem (CID 62720087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).