(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine

C21H25F3N4O — CID 171504177

IUPAC(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine
SMILESC[C@@H]1CN(c2ccc(N)c(/C(=C\N)NCc3cccc(C(F)F)c3F)c2)CCO1
InChIInChI=1S/C21H25F3N4O/c1-13-12-28(7-8-29-13)15-5-6-18(26)17(9-15)19(10-25)27-11-14-3-2-4-16(20(14)22)21(23)24/h2-6,9-10,13,21,27H,7-8,11-12,25-26H2,1H3/b19-10+/t13-/m1/s1
InChIKeyUEDZNQRQEFDFOH-BUESGFEBSA-N
MW406.45 g/mol
LogP3.62
Rot. Bonds6

About (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine

(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine (PubChem CID 171504177) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine
PubChem CID171504177
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine
SMILESC[C@@H]1CN(c2ccc(N)c(/C(=C\N)NCc3cccc(C(F)F)c3F)c2)CCO1
InChIInChI=1S/C21H25F3N4O/c1-13-12-28(7-8-29-13)15-5-6-18(26)17(9-15)19(10-25)27-11-14-3-2-4-16(20(14)22)21(23)24/h2-6,9-10,13,21,27H,7-8,11-12,25-26H2,1H3/b19-10+/t13-/m1/s1
InChIKeyUEDZNQRQEFDFOH-BUESGFEBSA-N
XLogP3.62
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine 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-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
[2-fluoro-4-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 115366639
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165
1-[4-(2-methylmorpholin-4-yl)phenyl]ethanol
CID 43505918
2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane
CID 170630269
[4-(4-amino-3-methylphenyl)morpholin-2-yl]methanol
CID 81206062
1-[2-methyl-4-(2-methylmorpholin-4-yl)phenyl]butan-2-amine
CID 63787083
5-(difluoromethyl)-2-(2-methylmorpholin-4-yl)aniline
CID 112737469
4-(3-chlorophenyl)-2-methylmorpholine
CID 170319463
N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane
CID 162073419
2-ethyl-N-[4-(2-methylmorpholin-4-yl)phenyl]butanamide
CID 110637243
tert-butyl N-[[4-(2-methylmorpholin-4-yl)phenyl]methyl]carbamate
CID 139523201

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
The IUPAC name of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine (CID 171504177) is (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine.
What is the SMILES notation for (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
The canonical SMILES for (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine is C[C@@H]1CN(c2ccc(N)c(/C(=C\N)NCc3cccc(C(F)F)c3F)c2)CCO1.
What is the InChIKey of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
The InChIKey is UEDZNQRQEFDFOH-BUESGFEBSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-13-12-28(7-8-29-13)15-5-6-18(26)17(9-15)19(10-25)27-11-14-3-2-4-16(20(14)22)21(23)24/h2-6,9-10,13,21,27H,7-8,11-12,25-26H2,1H3/b19-10+/t13-/m1/s1.
What are the key properties of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine has a molecular weight of 406.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine is sourced from PubChem (CID 171504177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).