(3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene

C23H27ClFNO — CID 142075848

IUPAC(3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene
SMILESC=c1oc2ccc(NCC)cc2/c1=C/C=C\C.CCl.Cc1ccccc1F
InChIInChI=1S/C15H17NO.C7H7F.CH3Cl/c1-4-6-7-13-11(3)17-15-9-8-12(16-5-2)10-14(13)15;1-6-4-2-3-5-7(6)8;1-2/h4,6-10,16H,3,5H2,1-2H3;2-5H,1H3;1H3/b6-4-,13-7+;;
InChIKeyNIBYOMANZYSKDX-GGJJPUNRSA-N
MW387.93 g/mol
LogP5.62
Rot. Bonds3

About (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene

(3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene (PubChem CID 142075848) has the molecular formula C23H27ClFNO and a molecular weight of 387.93 g/mol. Its IUPAC name is (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name(3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene
PubChem CID142075848
Molecular FormulaC23H27ClFNO
Molecular Weight387.93 g/mol
Exact Mass387.18
IUPAC Name(3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene
SMILESC=c1oc2ccc(NCC)cc2/c1=C/C=C\C.CCl.Cc1ccccc1F
InChIInChI=1S/C15H17NO.C7H7F.CH3Cl/c1-4-6-7-13-11(3)17-15-9-8-12(16-5-2)10-14(13)15;1-6-4-2-3-5-7(6)8;1-2/h4,6-10,16H,3,5H2,1-2H3;2-5H,1H3;1H3/b6-4-,13-7+;;
InChIKeyNIBYOMANZYSKDX-GGJJPUNRSA-N
XLogP5.62
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43666009
8-chloro-N-[(2-methylphenyl)methyl]dibenzofuran-2-amine
CID 22663982
ethane;1-fluoro-2-methylbenzene;propane
CID 143588585
acetylene;1-fluoro-2-methylbenzene
CID 175248306
(2E,3Z)-3-ethylidene-N-(naphthalen-1-ylmethyl)-2-prop-2-enylidene-1-benzofuran-5-amine
CID 142075880
2-[(3Z)-3-ethylidene-2-methylidene-1-benzofuran-5-yl]dibenzofuran
CID 144553605
1-fluoro-2-methylbenzene;formaldehyde
CID 143723361
acetylene;ethane;1-fluoro-2-methylbenzene
CID 145259299
N-[(2,5-dimethylphenyl)methyl]dibenzofuran-2-amine
CID 22664248
N-[(2,6-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 78997610
N-(3-chloro-4-methylphenyl)-N'-(2-fluorophenyl)ethane-1,2-diamine
CID 54809574
3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid
CID 170307107

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene?
The IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene (CID 142075848) is (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene.
What is the SMILES notation for (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene?
The canonical SMILES for (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene is C=c1oc2ccc(NCC)cc2/c1=C/C=C\C.CCl.Cc1ccccc1F.
What is the InChIKey of (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene?
The InChIKey is NIBYOMANZYSKDX-GGJJPUNRSA-N. The full InChI is InChI=1S/C15H17NO.C7H7F.CH3Cl/c1-4-6-7-13-11(3)17-15-9-8-12(16-5-2)10-14(13)15;1-6-4-2-3-5-7(6)8;1-2/h4,6-10,16H,3,5H2,1-2H3;2-5H,1H3;1H3/b6-4-,13-7+;;.
What are the key properties of (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene?
(3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene has a molecular weight of 387.93 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-but-2-enylidene]-N-ethyl-2-methylidene-1-benzofuran-5-amine;chloromethane;1-fluoro-2-methylbenzene is sourced from PubChem (CID 142075848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).