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

C12H17BrFNO — CID 115702697

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
SMILESCOC(C)(C)CNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO/c1-12(2,16-3)8-15-7-9-4-5-10(13)11(14)6-9/h4-6,15H,7-8H2,1-3H3
InChIKeyXWBYPFAKGCXGAV-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.10
Rot. Bonds5

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

N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine (PubChem CID 115702697) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
PubChem CID115702697
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
SMILESCOC(C)(C)CNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO/c1-12(2,16-3)8-15-7-9-4-5-10(13)11(14)6-9/h4-6,15H,7-8H2,1-3H3
InChIKeyXWBYPFAKGCXGAV-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
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N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
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CID 115656201
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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine (CID 115702697) is N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine is COC(C)(C)CNCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
The InChIKey is XWBYPFAKGCXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-12(2,16-3)8-15-7-9-4-5-10(13)11(14)6-9/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine has a molecular weight of 290.18 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine is sourced from PubChem (CID 115702697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).