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

C14H16F3N3O5 — CID 133271735

IUPACN-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCN(CC1CCCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16F3N3O5/c1-18(8-10-4-2-3-5-25-10)13-11(19(21)22)6-9(14(15,16)17)7-12(13)20(23)24/h6-7,10H,2-5,8H2,1H3
InChIKeyZTEBCBVSEWPOGV-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.53
Rot. Bonds5

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

N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 133271735) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID133271735
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC NameN-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCN(CC1CCCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16F3N3O5/c1-18(8-10-4-2-3-5-25-10)13-11(19(21)22)6-9(14(15,16)17)7-12(13)20(23)24/h6-7,10H,2-5,8H2,1H3
InChIKeyZTEBCBVSEWPOGV-UHFFFAOYSA-N
XLogP3.53
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.53
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-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 154139960
3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine
CID 159384902
N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 150876950
[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133271715
N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine
CID 133436864
N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 133271782
6-chloro-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 61435734
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 133271804
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050
N-methyl-6-nitro-N-(oxan-2-ylmethyl)quinolin-2-amine
CID 133271741

Frequently Asked Questions

What is the IUPAC name of N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 133271735) is N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline is CN(CC1CCCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is ZTEBCBVSEWPOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-18(8-10-4-2-3-5-25-10)13-11(19(21)22)6-9(14(15,16)17)7-12(13)20(23)24/h6-7,10H,2-5,8H2,1H3.
What are the key properties of N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline?
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 363.29 g/mol, XLogP of 3.53, 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-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133271735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).