N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline

C13H14F3N3O5 — CID 154139960

IUPACN-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3N3O5/c1-17(7-9-3-2-4-24-9)12-10(18(20)21)5-8(13(14,15)16)6-11(12)19(22)23/h5-6,9H,2-4,7H2,1H3
InChIKeyDAXDCEIZZPETRU-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.14
Rot. Bonds5

About N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline

N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 154139960) has the molecular formula C13H14F3N3O5 and a molecular weight of 349.27 g/mol. Its IUPAC name is N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID154139960
Molecular FormulaC13H14F3N3O5
Molecular Weight349.27 g/mol
Exact Mass349.09
IUPAC NameN-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3N3O5/c1-17(7-9-3-2-4-24-9)12-10(18(20)21)5-8(13(14,15)16)6-11(12)19(22)23/h5-6,9H,2-4,7H2,1H3
InChIKeyDAXDCEIZZPETRU-UHFFFAOYSA-N
XLogP3.14
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.14
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'}

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Related Compounds

N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine
CID 159384902
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
6-chloro-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 61435734
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702531
N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 150876950
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80796745
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
N-methyl-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)quinolin-4-amine
CID 133401090

Frequently Asked Questions

What is the IUPAC name of N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 154139960) is N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline is CN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is DAXDCEIZZPETRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O5/c1-17(7-9-3-2-4-24-9)12-10(18(20)21)5-8(13(14,15)16)6-11(12)19(22)23/h5-6,9H,2-4,7H2,1H3.
What are the key properties of N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline?
N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 349.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 154139960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).