3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline

C15H10F6N2O3 — CID 12066830

IUPAC3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(Nc2ccc(C(F)(F)F)cc2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C15H10F6N2O3/c16-14(17,18)8-26-13-6-11(5-12(7-13)23(24)25)22-10-3-1-9(2-4-10)15(19,20)21/h1-7,22H,8H2
InChIKeyWFFMWLIEMXWGCX-UHFFFAOYSA-N
MW380.24 g/mol
LogP5.30
Rot. Bonds5

About 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline

3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 12066830) has the molecular formula C15H10F6N2O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID12066830
Molecular FormulaC15H10F6N2O3
Molecular Weight380.24 g/mol
Exact Mass380.06
IUPAC Name3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(Nc2ccc(C(F)(F)F)cc2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C15H10F6N2O3/c16-14(17,18)8-26-13-6-11(5-12(7-13)23(24)25)22-10-3-1-9(2-4-10)15(19,20)21/h1-7,22H,8H2
InChIKeyWFFMWLIEMXWGCX-UHFFFAOYSA-N
XLogP5.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.24
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-Methoxy-5-nitrophenyl)-3-(4-methylphenyl)urea
CID 1225435
N-[3-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 309293
Acetamide, N-[3-[(3-nitrophenyl)methoxy]phenyl]-
CID 267838
N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 3107537
N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 3381994
3,3,3-Trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide
CID 634653
N-[4-(hexyloxy)phenyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2848305
N1-(3-methoxyphenyl)-N2-(2-methyl-5-nitrophenyl)oxalamide
CID 18588906
2-Iodo-5-nitro-3-phenylmethoxyaniline
CID 11537963
1-[4-(Butan-2-yl)phenyl]-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 2955165
2,2,2-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]acetamide
CID 920107
4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 1004879

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline (CID 12066830) is 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline is O=[N+]([O-])c1cc(Nc2ccc(C(F)(F)F)cc2)cc(OCC(F)(F)F)c1.
What is the InChIKey of 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is WFFMWLIEMXWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O3/c16-14(17,18)8-26-13-6-11(5-12(7-13)23(24)25)22-10-3-1-9(2-4-10)15(19,20)21/h1-7,22H,8H2.
What are the key properties of 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline?
3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 380.24 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 12066830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).