5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide

C21H23F3N4 — CID 123386733

IUPAC5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(C)=C(/N=C/C)C(Cc2cc(F)cc(F)c2)NC)ccc1F
InChIInChI=1S/C21H23F3N4/c1-4-28-20(12(2)14-5-6-18(24)17(10-14)21(25)26)19(27-3)9-13-7-15(22)11-16(23)8-13/h4-8,10-11,19,27H,9H2,1-3H3,(H3,25,26)/b20-12?,28-4+
InChIKeyIDILXXYGBCSQBC-YEXDLLBWSA-N
MW388.44 g/mol
LogP4.04
Rot. Bonds7

About 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide

5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide (PubChem CID 123386733) has the molecular formula C21H23F3N4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide
PubChem CID123386733
Molecular FormulaC21H23F3N4
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(C)=C(/N=C/C)C(Cc2cc(F)cc(F)c2)NC)ccc1F
InChIInChI=1S/C21H23F3N4/c1-4-28-20(12(2)14-5-6-18(24)17(10-14)21(25)26)19(27-3)9-13-7-15(22)11-16(23)8-13/h4-8,10-11,19,27H,9H2,1-3H3,(H3,25,26)/b20-12?,28-4+
InChIKeyIDILXXYGBCSQBC-YEXDLLBWSA-N
XLogP4.04
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 11199261
CID 11199261
CID 15974068
CID 15974068
CID 68565910
CID 68565910
CID 68566679
CID 68566679
CID 68566682
CID 68566682
CID 68568812
CID 68568812
CID 88998043
CID 88998043
CID 90781027
CID 90781027
CID 123358378
CID 123358378
CID 123996665
CID 123996665
CID 134354934
CID 134354934
CID 137247932
CID 137247932

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide (CID 123386733) is 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(C(C)=C(/N=C/C)C(Cc2cc(F)cc(F)c2)NC)ccc1F.
What is the InChIKey of 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide?
The InChIKey is IDILXXYGBCSQBC-YEXDLLBWSA-N. The full InChI is InChI=1S/C21H23F3N4/c1-4-28-20(12(2)14-5-6-18(24)17(10-14)21(25)26)19(27-3)9-13-7-15(22)11-16(23)8-13/h4-8,10-11,19,27H,9H2,1-3H3,(H3,25,26)/b20-12?,28-4+.
What are the key properties of 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide?
5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide has a molecular weight of 388.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-difluorophenyl)-3-(ethylideneamino)-4-(methylamino)pent-2-en-2-yl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 123386733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).