but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate

C14H7F6N3O4 — CID 22763905

IUPACbut-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCC#CCOC(=O)n1c(C(F)(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C14H7F6N3O4/c1-2-3-4-27-12(24)22-8-5-7(13(15,16)17)6-9(23(25)26)10(8)21-11(22)14(18,19)20/h5-6H,4H2,1H3
InChIKeyBXMAKIJRTJNALF-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.99
Rot. Bonds2

About but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate

but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate (PubChem CID 22763905) has the molecular formula C14H7F6N3O4 and a molecular weight of 395.22 g/mol. Its IUPAC name is but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate
PubChem CID22763905
Molecular FormulaC14H7F6N3O4
Molecular Weight395.22 g/mol
Exact Mass395.03
IUPAC Namebut-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCC#CCOC(=O)n1c(C(F)(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C14H7F6N3O4/c1-2-3-4-27-12(24)22-8-5-7(13(15,16)17)6-9(23(25)26)10(8)21-11(22)14(18,19)20/h5-6H,4H2,1H3
InChIKeyBXMAKIJRTJNALF-UHFFFAOYSA-N
XLogP3.99
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908755
N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
CID 22908739
2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
CID 22908770
methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908766
(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22763898
1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole
CID 21428399
[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate
CID 22908740
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812
2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid
CID 88809621
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
CID 19737188

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The IUPAC name of but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate (CID 22763905) is but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The canonical SMILES for but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate is CC#CCOC(=O)n1c(C(F)(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21.
What is the InChIKey of but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The InChIKey is BXMAKIJRTJNALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N3O4/c1-2-3-4-27-12(24)22-8-5-7(13(15,16)17)6-9(23(25)26)10(8)21-11(22)14(18,19)20/h5-6H,4H2,1H3.
What are the key properties of but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate?
but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate has a molecular weight of 395.22 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 22763905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).