N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C19H20F3N3O5 — CID 2848305

IUPACN-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCCCCCOc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20F3N3O5/c1-2-3-4-5-10-30-15-8-6-14(7-9-15)23-18-16(24(26)27)11-13(19(20,21)22)12-17(18)25(28)29/h6-9,11-12,23H,2-5,10H2,1H3
InChIKeyRYCRCRMZSCZSNR-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.22
Rot. Bonds10

About N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 2848305) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID2848305
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC NameN-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCCCCCOc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20F3N3O5/c1-2-3-4-5-10-30-15-8-6-14(7-9-15)23-18-16(24(26)27)11-13(19(20,21)22)12-17(18)25(28)29/h6-9,11-12,23H,2-5,10H2,1H3
InChIKeyRYCRCRMZSCZSNR-UHFFFAOYSA-N
XLogP6.22
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,4-Dinitro-4'-methoxydiphenylamine
CID 260958
N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 2837993
N-[2-(2-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2900701
N-[2-(4-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2901871
N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2902105
2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
CID 3262734
4-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 46229619
Benzenamine, 2,4-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-6-(trifluoromethyl)-
CID 157311
N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline
CID 2838604
2,4-dinitro-N-(4-octoxyphenyl)aniline
CID 464186
Benzenemethanamine, 4-(dimethylamino)-N-(4-methoxyphenyl)-3-nitro-
CID 3065108
N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2900608

Frequently Asked Questions

What is the IUPAC name of N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 2848305) is N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is CCCCCCOc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is RYCRCRMZSCZSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-2-3-4-5-10-30-15-8-6-14(7-9-15)23-18-16(24(26)27)11-13(19(20,21)22)12-17(18)25(28)29/h6-9,11-12,23H,2-5,10H2,1H3.
What are the key properties of N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 427.38 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2848305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).