1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine

C17H19BrFNO — CID 114677110

IUPAC1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C17H19BrFNO/c1-3-14(20)9-12-4-7-16(11(2)8-12)21-17-10-13(18)5-6-15(17)19/h4-8,10,14H,3,9,20H2,1-2H3
InChIKeyGSORGSTWLHHOCL-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.97
Rot. Bonds5

About 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine

1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine (PubChem CID 114677110) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
PubChem CID114677110
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C17H19BrFNO/c1-3-14(20)9-12-4-7-16(11(2)8-12)21-17-10-13(18)5-6-15(17)19/h4-8,10,14H,3,9,20H2,1-2H3
InChIKeyGSORGSTWLHHOCL-UHFFFAOYSA-N
XLogP4.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.97
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-(5-bromo-2-fluorophenoxy)-4-(bromomethyl)-2-methylbenzene
CID 107089318
1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 114677108
1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
CID 105411268
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 81160055
1-[6-(4-bromo-2-fluorophenoxy)-5-methyl-3-pyridinyl]butan-2-amine
CID 80627504
1-[6-(4-bromo-2-methylphenoxy)-3-pyridinyl]butan-2-amine
CID 80640067
1-[4-(2-methoxyphenoxy)-3-methylphenyl]butan-2-amine
CID 63803633
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
CID 107101984
1-(3-methyl-4-phenoxyphenyl)butan-2-amine
CID 63803795
1-[4-(2-iodophenoxy)-3-methylphenyl]butan-2-amine
CID 63803492
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine?
The IUPAC name of 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine (CID 114677110) is 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine is CCC(N)Cc1ccc(Oc2cc(Br)ccc2F)c(C)c1.
What is the InChIKey of 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine?
The InChIKey is GSORGSTWLHHOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-14(20)9-12-4-7-16(11(2)8-12)21-17-10-13(18)5-6-15(17)19/h4-8,10,14H,3,9,20H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine?
1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine is sourced from PubChem (CID 114677110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).