N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane

C20H21F3N2O3 — CID 168904697

IUPACN,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane
SMILESCC.CC#CN(C)c1cc([N+](=O)[O-])cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C18H15F3N2O3.C2H6/c1-4-9-22(3)17-11-14(23(24)25)10-16(12(17)2)13-5-7-15(8-6-13)26-18(19,20)21;1-2/h5-8,10-11H,1-3H3;1-2H3
InChIKeyRYGHRPWVOISVEG-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.91
Rot. Bonds4

About N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane

N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane (PubChem CID 168904697) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane.

Molecular Properties

Compound NameN,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane
PubChem CID168904697
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC NameN,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane
SMILESCC.CC#CN(C)c1cc([N+](=O)[O-])cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C18H15F3N2O3.C2H6/c1-4-9-22(3)17-11-14(23(24)25)10-16(12(17)2)13-5-7-15(8-6-13)26-18(19,20)21;1-2/h5-8,10-11H,1-3H3;1-2H3
InChIKeyRYGHRPWVOISVEG-UHFFFAOYSA-N
XLogP5.91
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
2-chloro-5-nitro-3-[4-(trifluoromethoxy)phenyl]pyridine
CID 119013443
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
5-chloro-N,N-dimethyl-2-[4-(trifluoromethoxy)phenyl]aniline
CID 118813118
4-fluoro-N,N-dimethyl-2-[4-(trifluoromethoxy)phenyl]aniline
CID 166640991
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 59820952

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane?
The IUPAC name of N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane (CID 168904697) is N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane.
What is the SMILES notation for N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane?
The canonical SMILES for N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane is CC.CC#CN(C)c1cc([N+](=O)[O-])cc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane?
The InChIKey is RYGHRPWVOISVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3.C2H6/c1-4-9-22(3)17-11-14(23(24)25)10-16(12(17)2)13-5-7-15(8-6-13)26-18(19,20)21;1-2/h5-8,10-11H,1-3H3;1-2H3.
What are the key properties of N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane?
N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane has a molecular weight of 394.39 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane is sourced from PubChem (CID 168904697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).