[5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine

C13H8BrF6NO — CID 126602269

IUPAC[5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine
SMILESNCc1ccc(-c2c(C(F)(F)F)cc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C13H8BrF6NO/c14-6-3-8(12(15,16)17)11(9(4-6)13(18,19)20)10-2-1-7(5-21)22-10/h1-4H,5,21H2
InChIKeyHTYJZYGGDBHRRE-UHFFFAOYSA-N
MW388.11 g/mol
LogP5.21
Rot. Bonds2

About [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine

[5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine (PubChem CID 126602269) has the molecular formula C13H8BrF6NO and a molecular weight of 388.11 g/mol. Its IUPAC name is [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine
PubChem CID126602269
Molecular FormulaC13H8BrF6NO
Molecular Weight388.11 g/mol
Exact Mass386.97
IUPAC Name[5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine
SMILESNCc1ccc(-c2c(C(F)(F)F)cc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C13H8BrF6NO/c14-6-3-8(12(15,16)17)11(9(4-6)13(18,19)20)10-2-1-7(5-21)22-10/h1-4H,5,21H2
InChIKeyHTYJZYGGDBHRRE-UHFFFAOYSA-N
XLogP5.21
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.11
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine?
The IUPAC name of [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine (CID 126602269) is [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine.
What is the SMILES notation for [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine?
The canonical SMILES for [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine is NCc1ccc(-c2c(C(F)(F)F)cc(Br)cc2C(F)(F)F)o1.
What is the InChIKey of [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine?
The InChIKey is HTYJZYGGDBHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF6NO/c14-6-3-8(12(15,16)17)11(9(4-6)13(18,19)20)10-2-1-7(5-21)22-10/h1-4H,5,21H2.
What are the key properties of [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine?
[5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine has a molecular weight of 388.11 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-bromo-2,6-bis(trifluoromethyl)phenyl]furan-2-yl]methanamine is sourced from PubChem (CID 126602269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).