1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine

C17H19BrFNO — CID 79700300

IUPAC1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-2-16(20)9-12-3-5-17(6-4-12)21-11-13-7-14(18)10-15(19)8-13/h3-8,10,16H,2,9,11,20H2,1H3
InChIKeyHNRWCQMBZUCJEQ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.45
Rot. Bonds6

About 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine

1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine (PubChem CID 79700300) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine
PubChem CID79700300
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-2-16(20)9-12-3-5-17(6-4-12)21-11-13-7-14(18)10-15(19)8-13/h3-8,10,16H,2,9,11,20H2,1H3
InChIKeyHNRWCQMBZUCJEQ-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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Related Compounds

1-bromo-3-fluoro-5-[(4-fluorophenoxy)methyl]benzene
CID 79702949
4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline
CID 79708992
1-[4-[(4-methylphenyl)methoxy]phenyl]butan-2-amine
CID 60906849
4-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-ol
CID 79698405
1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 79697854
1-(4-ethoxyphenyl)butan-2-amine
CID 43566029
1-[4-[(5-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 54930396
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 79709515
1-bromo-3-[(3-bromo-4-fluorophenoxy)methyl]-5-fluorobenzene
CID 83233067
1-[2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 79709715
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352
2-amino-3-[4-[(4-fluorophenyl)methoxy]phenyl]propan-1-ol
CID 170892261

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine (CID 79700300) is 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1ccc(OCc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine?
The InChIKey is HNRWCQMBZUCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-2-16(20)9-12-3-5-17(6-4-12)21-11-13-7-14(18)10-15(19)8-13/h3-8,10,16H,2,9,11,20H2,1H3.
What are the key properties of 1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine?
1-[4-[(3-bromo-5-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-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 79700300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).