N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine

C11H7BrF4N2O — CID 171803327

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine
SMILESFc1cc(Br)ccc1CNc1cc(C(F)(F)F)on1
InChIInChI=1S/C11H7BrF4N2O/c12-7-2-1-6(8(13)3-7)5-17-10-4-9(19-18-10)11(14,15)16/h1-4H,5H2,(H,17,18)
InChIKeyNHEWDNFHSIHSII-UHFFFAOYSA-N
MW339.09 g/mol
LogP4.21
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine

N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine (PubChem CID 171803327) has the molecular formula C11H7BrF4N2O and a molecular weight of 339.09 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine
PubChem CID171803327
Molecular FormulaC11H7BrF4N2O
Molecular Weight339.09 g/mol
Exact Mass337.97
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine
SMILESFc1cc(Br)ccc1CNc1cc(C(F)(F)F)on1
InChIInChI=1S/C11H7BrF4N2O/c12-7-2-1-6(8(13)3-7)5-17-10-4-9(19-18-10)11(14,15)16/h1-4H,5H2,(H,17,18)
InChIKeyNHEWDNFHSIHSII-UHFFFAOYSA-N
XLogP4.21
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.09
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine (CID 171803327) is N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine is Fc1cc(Br)ccc1CNc1cc(C(F)(F)F)on1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine?
The InChIKey is NHEWDNFHSIHSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4N2O/c12-7-2-1-6(8(13)3-7)5-17-10-4-9(19-18-10)11(14,15)16/h1-4H,5H2,(H,17,18).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine has a molecular weight of 339.09 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 171803327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).