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

C19H20F3NO2 — CID 168905597

IUPACethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC.CC#COc1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C17H14F3NO2.C2H6/c1-3-8-22-16-10-13(21)9-15(11(16)2)12-4-6-14(7-5-12)23-17(18,19)20;1-2/h4-7,9-10H,21H2,1-2H3;1-2H3
InChIKeyNIUVISAVVLBYHO-UHFFFAOYSA-N
MW351.37 g/mol
LogP5.53
Rot. Bonds3

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

ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168905597) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Nameethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168905597
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Nameethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC.CC#COc1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C17H14F3NO2.C2H6/c1-3-8-22-16-10-13(21)9-15(11(16)2)12-4-6-14(7-5-12)23-17(18,19)20;1-2/h4-7,9-10H,21H2,1-2H3;1-2H3
InChIKeyNIUVISAVVLBYHO-UHFFFAOYSA-N
XLogP5.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.53
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

4-Methoxy-2-naphthylamine
CID 151041
2-Methoxy-[1,1'-biphenyl]-4-amine
CID 521773
2,2'-Dimethoxybiphenyl-4,4'-diamine
CID 618483
3-Methoxynaphthalen-1-amine
CID 15868948
4-Phenyl-m-anisidine hcl
CID 2760361
4'-Methoxy-6-methyl-(1,1'-biphenyl)-3-amine
CID 39231644
4-Methoxynaphthalen-2-amine hydrochloride
CID 137698740
4'-Trifluoromethoxy-biphenyl-3-ylamine
CID 2760726
2,2'-Bis(trifluoromethoxy)-[1,1'-biphenyl]-4,4'-diamine
CID 22020414
7-Methoxynaphthalen-2-amine
CID 14876028
3',4',5'-Trifluoro-4-methoxy-[1,1'-biphenyl]-2-amine hydrochloride
CID 146155656
2'-Amino-4,4'-dimethoxy[1,1'-biphenyl]-2-ylamine
CID 14008512

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168905597) is ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline is CC.CC#COc1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is NIUVISAVVLBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2.C2H6/c1-3-8-22-16-10-13(21)9-15(11(16)2)12-4-6-14(7-5-12)23-17(18,19)20;1-2/h4-7,9-10H,21H2,1-2H3;1-2H3.
What are the key properties of ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 351.37 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168905597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).