1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine

C17H19BrFNO — CID 60907748

IUPAC1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OCc2ccc(F)cc2Br)c1
InChIInChI=1S/C17H19BrFNO/c1-2-15(20)8-12-4-3-5-16(9-12)21-11-13-6-7-14(19)10-17(13)18/h3-7,9-10,15H,2,8,11,20H2,1H3
InChIKeyWCZCNEVZSAJQGS-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.45
Rot. Bonds6

About 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine

1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine (PubChem CID 60907748) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine
PubChem CID60907748
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OCc2ccc(F)cc2Br)c1
InChIInChI=1S/C17H19BrFNO/c1-2-15(20)8-12-4-3-5-16(9-12)21-11-13-6-7-14(19)10-17(13)18/h3-7,9-10,15H,2,8,11,20H2,1H3
InChIKeyWCZCNEVZSAJQGS-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine (CID 60907748) is 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1cccc(OCc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine?
The InChIKey is WCZCNEVZSAJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-2-15(20)8-12-4-3-5-16(9-12)21-11-13-6-7-14(19)10-17(13)18/h3-7,9-10,15H,2,8,11,20H2,1H3.
What are the key properties of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine?
1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 60907748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).