N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

C14H13F3N4O4 — CID 127032183

IUPACN-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCC1(CN2C=C(N=C2O1)[N+](=O)[O-])CNC3=CC=C(C=C3)OC(F)(F)F
InChIInChI=1S/C14H13F3N4O4/c1-13(8-20-6-11(21(22)23)19-12(20)25-13)7-18-9-2-4-10(5-3-9)24-14(15,16)17/h2-6,18H,7-8H2,1H3
InChIKeyMPBQPKHJUUBLBZ-UHFFFAOYSA-N
MW358.27 g/mol
LogP3.30
Rot. Bonds4

About N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 127032183) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.27 g/mol. Its IUPAC name is N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID127032183
Molecular FormulaC14H13F3N4O4
Molecular Weight358.27 g/mol
Exact Mass358.09
IUPAC NameN-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCC1(CN2C=C(N=C2O1)[N+](=O)[O-])CNC3=CC=C(C=C3)OC(F)(F)F
InChIInChI=1S/C14H13F3N4O4/c1-13(8-20-6-11(21(22)23)19-12(20)25-13)7-18-9-2-4-10(5-3-9)24-14(15,16)17/h2-6,18H,7-8H2,1H3
InChIKeyMPBQPKHJUUBLBZ-UHFFFAOYSA-N
XLogP3.30
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity495

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Delamanid
CID 6480466
(4-Trifluoromethoxy-phenyl)carbamic acid (S)-2-nitro-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazin-6-yl ester
CID 476514
1-[(6s)-2-Nitro-6,7-dihydro-5h-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 476515
4-nitro-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953342
2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole
CID 11756905
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methoxyphenylcarbamate
CID 4454571
2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 56945744
N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 127032184
1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 137631626
[(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 162645304
N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
CID 162653825
N-methyl-N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
CID 162655804

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 127032183) is N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is CC1(CN2C=C(N=C2O1)[N+](=O)[O-])CNC3=CC=C(C=C3)OC(F)(F)F.
What is the InChIKey of N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is MPBQPKHJUUBLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-13(8-20-6-11(21(22)23)19-12(20)25-13)7-18-9-2-4-10(5-3-9)24-14(15,16)17/h2-6,18H,7-8H2,1H3.
What are the key properties of N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 358.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 127032183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).