(Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine

C17H19F2N3OS — CID 70990505

IUPAC(Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine
SMILESCN/C(NCc1ccccc1F)=C(/F)C=NCOCc1cccs1
InChIInChI=1S/C17H19F2N3OS/c1-20-17(22-9-13-5-2-3-7-15(13)18)16(19)10-21-12-23-11-14-6-4-8-24-14/h2-8,10,20,22H,9,11-12H2,1H3/b17-16-,21-10?
InChIKeyBDFPBYCNJCBJQU-UYULQMANSA-N
MW351.42 g/mol
LogP3.58
Rot. Bonds9

About (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine

(Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine (PubChem CID 70990505) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine.

Molecular Properties

Compound Name(Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine
PubChem CID70990505
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name(Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine
SMILESCN/C(NCc1ccccc1F)=C(/F)C=NCOCc1cccs1
InChIInChI=1S/C17H19F2N3OS/c1-20-17(22-9-13-5-2-3-7-15(13)18)16(19)10-21-12-23-11-14-6-4-8-24-14/h2-8,10,20,22H,9,11-12H2,1H3/b17-16-,21-10?
InChIKeyBDFPBYCNJCBJQU-UYULQMANSA-N
XLogP3.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-1,4-dihydropyrimidin-6-amine
CID 57818415
5-fluoro-N-[(2-fluorophenyl)methyl]-2-(thiophen-2-ylmethoxy)-1,2-dihydropyrimidin-6-amine
CID 118311805
[1-[2-[(3-Fluorophenyl)methyl-methylamino]ethoxy]-4-imino-1-(3-methylthiophen-2-yl)but-2-en-2-yl]-methylazanium
CID 163630641
(3-Fluorophenyl)methyl-methyl-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]azanium
CID 8220994
(4-Fluorophenyl)methyl-methyl-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]azanium
CID 8260174
1-(4-fluorophenyl)-N-[[5-(methoxymethyl)thiophen-2-yl]methyl]methanamine
CID 53273761
1-(2-fluorophenyl)-N-[[5-(methoxymethyl)thiophen-2-yl]methyl]methanamine
CID 53273807
1,2-Dimethyl-1-(2-thiophen-2-ylethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109546427
1,2-Dimethyl-1-(2-thiophen-2-ylethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 109546428
3-[[4-Fluoro-3-(methoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-thiophen-2-ylethyl)guanidine
CID 109547658
3-Ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-1-(2-thiophen-2-ylethyl)guanidine
CID 109548074
1,2-Dimethyl-1-(2-thiophen-2-ylethyl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 109549736

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine?
The IUPAC name of (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine (CID 70990505) is (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine.
What is the SMILES notation for (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine?
The canonical SMILES for (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine is CN/C(NCc1ccccc1F)=C(/F)C=NCOCc1cccs1.
What is the InChIKey of (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine?
The InChIKey is BDFPBYCNJCBJQU-UYULQMANSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-20-17(22-9-13-5-2-3-7-15(13)18)16(19)10-21-12-23-11-14-6-4-8-24-14/h2-8,10,20,22H,9,11-12H2,1H3/b17-16-,21-10?.
What are the key properties of (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine?
(Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine has a molecular weight of 351.42 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-1-N'-[(2-fluorophenyl)methyl]-1-N-methyl-3-(thiophen-2-ylmethoxymethylimino)prop-1-ene-1,1-diamine is sourced from PubChem (CID 70990505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).