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

C16H16BrF2NO — CID 63816803

IUPAC1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-2-12(20)7-10-3-5-16(14(19)8-10)21-15-6-4-11(18)9-13(15)17/h3-6,8-9,12H,2,7,20H2,1H3
InChIKeyMGONEOXJAIPQGQ-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.80
Rot. Bonds5

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

1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine (PubChem CID 63816803) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
PubChem CID63816803
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-2-12(20)7-10-3-5-16(14(19)8-10)21-15-6-4-11(18)9-13(15)17/h3-6,8-9,12H,2,7,20H2,1H3
InChIKeyMGONEOXJAIPQGQ-UHFFFAOYSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,4-difluorophenoxy)-3-methylphenyl]butan-2-amine
CID 63817149
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 107693284
1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63803843
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657
1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
CID 81165959
1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
CID 105411268
1-(2-bromo-4-propylphenoxy)-2,4-difluorobenzene
CID 159889013
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
1-[4-(2,5-difluorophenoxy)-3-fluorophenyl]propan-2-amine
CID 63803510
1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
CID 114677110
1-[2-(4-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 63815769
1-(2-bromo-4-fluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829871

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine (CID 63816803) is 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine is CCC(N)Cc1ccc(Oc2ccc(F)cc2Br)c(F)c1.
What is the InChIKey of 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine?
The InChIKey is MGONEOXJAIPQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-2-12(20)7-10-3-5-16(14(19)8-10)21-15-6-4-11(18)9-13(15)17/h3-6,8-9,12H,2,7,20H2,1H3.
What are the key properties of 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine?
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine has a molecular weight of 356.21 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine is sourced from PubChem (CID 63816803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).