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

C12H15BrFNO — CID 43199306

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESFc1ccc(CNCC2CCCO2)c(Br)c1
InChIInChI=1S/C12H15BrFNO/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-16-11/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyBZAOCSCPJRZBMO-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.86
Rot. Bonds4

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

N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 43199306) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID43199306
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESFc1ccc(CNCC2CCCO2)c(Br)c1
InChIInChI=1S/C12H15BrFNO/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-16-11/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyBZAOCSCPJRZBMO-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268
N-[(2-bromo-4-fluorophenyl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95758037
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine
CID 112731312
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 66533226
1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea
CID 119034430
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine
CID 65024730
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 43199306) is N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine is Fc1ccc(CNCC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is BZAOCSCPJRZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-16-11/h3-4,6,11,15H,1-2,5,7-8H2.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 288.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 43199306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).