ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline

C21H22F3NO2 — CID 168905325

IUPACethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESC=Cc1c(N)cc(-c2ccc(OC(F)(F)F)cc2)c(C)c1OC#CC.CC
InChIInChI=1S/C19H16F3NO2.C2H6/c1-4-10-24-18-12(3)16(11-17(23)15(18)5-2)13-6-8-14(9-7-13)25-19(20,21)22;1-2/h5-9,11H,2,23H2,1,3H3;1-2H3
InChIKeyGITDFVRSZCUWOV-UHFFFAOYSA-N
MW377.41 g/mol
LogP6.17
Rot. Bonds4

About ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline

ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168905325) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Nameethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168905325
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Nameethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESC=Cc1c(N)cc(-c2ccc(OC(F)(F)F)cc2)c(C)c1OC#CC.CC
InChIInChI=1S/C19H16F3NO2.C2H6/c1-4-10-24-18-12(3)16(11-17(23)15(18)5-2)13-6-8-14(9-7-13)25-19(20,21)22;1-2/h5-9,11H,2,23H2,1,3H3;1-2H3
InChIKeyGITDFVRSZCUWOV-UHFFFAOYSA-N
XLogP6.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905518
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
5-chloro-2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171916719
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 59820952
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
4-fluoro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 112694313
N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 168905645
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168905325) is ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline is C=Cc1c(N)cc(-c2ccc(OC(F)(F)F)cc2)c(C)c1OC#CC.CC.
What is the InChIKey of ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is GITDFVRSZCUWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2.C2H6/c1-4-10-24-18-12(3)16(11-17(23)15(18)5-2)13-6-8-14(9-7-13)25-19(20,21)22;1-2/h5-9,11H,2,23H2,1,3H3;1-2H3.
What are the key properties of ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 377.41 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168905325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).