3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine

C14H17F3N4O5 — CID 159384902

IUPAC3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine
SMILESCCN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O5/c1-2-19(7-8-4-3-5-26-8)12-10(20(22)23)6-9(14(15,16)17)11(18)13(12)21(24)25/h6,8H,2-5,7,18H2,1H3
InChIKeyLLJHJPIHGOJHHI-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.11
Rot. Bonds6

About 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine

3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 159384902) has the molecular formula C14H17F3N4O5 and a molecular weight of 378.31 g/mol. Its IUPAC name is 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine
PubChem CID159384902
Molecular FormulaC14H17F3N4O5
Molecular Weight378.31 g/mol
Exact Mass378.12
IUPAC Name3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine
SMILESCCN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O5/c1-2-19(7-8-4-3-5-26-8)12-10(20(22)23)6-9(14(15,16)17)11(18)13(12)21(24)25/h6,8H,2-5,7,18H2,1H3
InChIKeyLLJHJPIHGOJHHI-UHFFFAOYSA-N
XLogP3.11
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 154139960
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050
4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286006
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780
N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine
CID 88738949
N-ethyl-5-fluoro-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 61435608

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine (CID 159384902) is 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine is CCN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is LLJHJPIHGOJHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O5/c1-2-19(7-8-4-3-5-26-8)12-10(20(22)23)6-9(14(15,16)17)11(18)13(12)21(24)25/h6,8H,2-5,7,18H2,1H3.
What are the key properties of 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine?
3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 378.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 159384902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).