N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine

C16H10F6N2O — CID 170972748

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine
SMILESCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc2ccccc12
InChIInChI=1S/C16H10F6N2O/c1-24(14-12-4-2-3-5-13(12)25-23-14)11-7-9(15(17,18)19)6-10(8-11)16(20,21)22/h2-8H,1H3
InChIKeyNKUQFXPYEMNXIH-UHFFFAOYSA-N
MW360.26 g/mol
LogP5.63
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine

N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine (PubChem CID 170972748) has the molecular formula C16H10F6N2O and a molecular weight of 360.26 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine
PubChem CID170972748
Molecular FormulaC16H10F6N2O
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine
SMILESCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc2ccccc12
InChIInChI=1S/C16H10F6N2O/c1-24(14-12-4-2-3-5-13(12)25-23-14)11-7-9(15(17,18)19)6-10(8-11)16(20,21)22/h2-8H,1H3
InChIKeyNKUQFXPYEMNXIH-UHFFFAOYSA-N
XLogP5.63
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.26
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine (CID 170972748) is N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine is CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc2ccccc12.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine?
The InChIKey is NKUQFXPYEMNXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O/c1-24(14-12-4-2-3-5-13(12)25-23-14)11-7-9(15(17,18)19)6-10(8-11)16(20,21)22/h2-8H,1H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine has a molecular weight of 360.26 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 170972748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).