2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine

C15H8BrF6N3O — CID 163784425

IUPAC2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine
SMILESNc1cc(C(F)(F)F)c(-c2nc3cc(N)c(Br)cc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C15H8BrF6N3O/c16-8-3-11-10(4-9(8)24)25-13(26-11)12-6(14(17,18)19)1-5(23)2-7(12)15(20,21)22/h1-4H,23-24H2
InChIKeyVLMFLJLEBPMTBL-UHFFFAOYSA-N
MW440.14 g/mol
LogP5.46
Rot. Bonds1

About 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine

2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine (PubChem CID 163784425) has the molecular formula C15H8BrF6N3O and a molecular weight of 440.14 g/mol. Its IUPAC name is 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine
PubChem CID163784425
Molecular FormulaC15H8BrF6N3O
Molecular Weight440.14 g/mol
Exact Mass438.98
IUPAC Name2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine
SMILESNc1cc(C(F)(F)F)c(-c2nc3cc(N)c(Br)cc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C15H8BrF6N3O/c16-8-3-11-10(4-9(8)24)25-13(26-11)12-6(14(17,18)19)1-5(23)2-7(12)15(20,21)22/h1-4H,23-24H2
InChIKeyVLMFLJLEBPMTBL-UHFFFAOYSA-N
XLogP5.46
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.14
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
2-(2-Methylphenyl)-1,3-benzoxazol-5-amine
CID 644436
2-(2-Bromophenyl)-5-benzoxazolamine
CID 721066
2-(3-Bromophenyl)-1,3-benzoxazol-5-amine
CID 721069
2-(5-Bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
CID 736095
4,6-Dibromo-2-phenyl-1,3-benzoxazol-5-amine
CID 661662
2-(2,4-Dimethylphenyl)-1,3-benzoxazol-5-amine
CID 664476
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]propanamide
CID 738874
2-(4-Bromophenyl)-1,3-benzoxazol-5-amine
CID 721071
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 644527
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-4-fluorobenzamide
CID 1726147
US10252984, Table 2.49
CID 765856

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine (CID 163784425) is 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine is Nc1cc(C(F)(F)F)c(-c2nc3cc(N)c(Br)cc3o2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine?
The InChIKey is VLMFLJLEBPMTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF6N3O/c16-8-3-11-10(4-9(8)24)25-13(26-11)12-6(14(17,18)19)1-5(23)2-7(12)15(20,21)22/h1-4H,23-24H2.
What are the key properties of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine?
2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine has a molecular weight of 440.14 g/mol, XLogP of 5.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163784425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).