N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine

C17H12F4N4O2 — CID 176936407

IUPACN-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine
SMILESFc1ccc2oc(Nc3nc4cc(CNCC(F)(F)F)ccc4o3)nc2c1
InChIInChI=1S/C17H12F4N4O2/c18-10-2-4-14-12(6-10)24-16(27-14)25-15-23-11-5-9(1-3-13(11)26-15)7-22-8-17(19,20)21/h1-6,22H,7-8H2,(H,23,24,25)
InChIKeyPDDJEOZSHIWZGU-UHFFFAOYSA-N
MW380.30 g/mol
LogP4.50
Rot. Bonds5

About N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine

N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine (PubChem CID 176936407) has the molecular formula C17H12F4N4O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine
PubChem CID176936407
Molecular FormulaC17H12F4N4O2
Molecular Weight380.30 g/mol
Exact Mass380.09
IUPAC NameN-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine
SMILESFc1ccc2oc(Nc3nc4cc(CNCC(F)(F)F)ccc4o3)nc2c1
InChIInChI=1S/C17H12F4N4O2/c18-10-2-4-14-12(6-10)24-16(27-14)25-15-23-11-5-9(1-3-13(11)26-15)7-22-8-17(19,20)21/h1-6,22H,7-8H2,(H,23,24,25)
InChIKeyPDDJEOZSHIWZGU-UHFFFAOYSA-N
XLogP4.50
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]methanol
CID 171810699
1,1,1-trifluoro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]butan-2-ol
CID 166206816
[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1,3-benzoxazol-4-yl]methanol
CID 176936372
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
CID 82357751
5-(azetidin-1-ylmethyl)-N-(5-fluoro-1-methylbenzimidazol-2-yl)-1,3-benzoxazol-2-amine
CID 171810679
N-(5-fluoro-1-methylbenzimidazol-2-yl)-5-(morpholin-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 171810701
N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine
CID 176936371
2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid
CID 83842670
2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
trans-(1S,2S)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclobutan-1-ol
CID 164633039
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 82719835

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine (CID 176936407) is N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine is Fc1ccc2oc(Nc3nc4cc(CNCC(F)(F)F)ccc4o3)nc2c1.
What is the InChIKey of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is PDDJEOZSHIWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2/c18-10-2-4-14-12(6-10)24-16(27-14)25-15-23-11-5-9(1-3-13(11)26-15)7-22-8-17(19,20)21/h1-6,22H,7-8H2,(H,23,24,25).
What are the key properties of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine?
N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 380.30 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-benzoxazol-2-yl)-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 176936407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).