N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline

C17H13F3N2O — CID 53474900

IUPACN-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline
SMILESCOc1ccc(C#C/C=N\Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O/c1-23-16-10-4-13(5-11-16)3-2-12-21-22-15-8-6-14(7-9-15)17(18,19)20/h4-12,22H,1H3/b21-12-
InChIKeyONSRBINUROSWHO-MTJSOVHGSA-N
MW318.30 g/mol
LogP4.16
Rot. Bonds3

About N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline

N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 53474900) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline
PubChem CID53474900
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC NameN-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline
SMILESCOc1ccc(C#C/C=N\Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O/c1-23-16-10-4-13(5-11-16)3-2-12-21-22-15-8-6-14(7-9-15)17(18,19)20/h4-12,22H,1H3/b21-12-
InChIKeyONSRBINUROSWHO-MTJSOVHGSA-N
XLogP4.16
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline (CID 53474900) is N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline is COc1ccc(C#C/C=N\Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is ONSRBINUROSWHO-MTJSOVHGSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-23-16-10-4-13(5-11-16)3-2-12-21-22-15-8-6-14(7-9-15)17(18,19)20/h4-12,22H,1H3/b21-12-.
What are the key properties of N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline?
N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 318.30 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 53474900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).