[(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium

C18H22F4N3O2+ — CID 163832316

IUPAC[(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium
SMILESN/C(=C\C(=[NH2+])C(F)(F)F)C(=O)N(CCC1CCOC1)Cc1ccccc1F
InChIInChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)10-25(7-5-12-6-8-27-11-12)17(26)15(23)9-16(24)18(20,21)22/h1-4,9,12,24H,5-8,10-11,23H2/p+1/b15-9-,24-16?
InChIKeyOEROUNJHJQARBV-DTXXBIOTSA-O
MW388.39 g/mol
LogP1.19
Rot. Bonds7

About [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium

[(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium (PubChem CID 163832316) has the molecular formula C18H22F4N3O2+ and a molecular weight of 388.39 g/mol. Its IUPAC name is [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium.

Molecular Properties

Compound Name[(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium
PubChem CID163832316
Molecular FormulaC18H22F4N3O2+
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name[(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium
SMILESN/C(=C\C(=[NH2+])C(F)(F)F)C(=O)N(CCC1CCOC1)Cc1ccccc1F
InChIInChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)10-25(7-5-12-6-8-27-11-12)17(26)15(23)9-16(24)18(20,21)22/h1-4,9,12,24H,5-8,10-11,23H2/p+1/b15-9-,24-16?
InChIKeyOEROUNJHJQARBV-DTXXBIOTSA-O
XLogP1.19
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide
CID 146733262
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide
CID 147191130
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
CID 147707130
N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(oxolan-3-yl)ethyl]-2H-pyrrole-3-carboxamide
CID 147792016
N-[(2,6-difluorophenyl)methyl]-5-methyl-N-[2-(oxolan-3-yl)ethyl]-2H-pyrrole-3-carboxamide
CID 148120928
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxolan-3-yl)ethyl]pent-3-enamide
CID 148750970
2-[(3-fluorophenyl)methyl]-3-methyl-7-(3-methyloxolan-3-yl)-6H-pyrazino[1,2-a]pyrazin-1-one
CID 155016263
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-yl)pent-3-enamide
CID 173705847
4-amino-N-(2-cyclopentyloxyethyl)-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-iminopent-3-enamide
CID 173705858
4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(oxolan-3-yl)ethyl]pent-3-enamide
CID 173705859
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxolan-2-yl)ethyl]pent-3-enamide
CID 173705870
3-Amino-6-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466934

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium?
The IUPAC name of [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium (CID 163832316) is [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium.
What is the SMILES notation for [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium?
The canonical SMILES for [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium is N/C(=C\C(=[NH2+])C(F)(F)F)C(=O)N(CCC1CCOC1)Cc1ccccc1F.
What is the InChIKey of [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium?
The InChIKey is OEROUNJHJQARBV-DTXXBIOTSA-O. The full InChI is InChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)10-25(7-5-12-6-8-27-11-12)17(26)15(23)9-16(24)18(20,21)22/h1-4,9,12,24H,5-8,10-11,23H2/p+1/b15-9-,24-16?.
What are the key properties of [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium?
[(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium has a molecular weight of 388.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-1,1,1-trifluoro-5-[(2-fluorophenyl)methyl-[2-(oxolan-3-yl)ethyl]amino]-5-oxopent-3-en-2-ylidene]azanium is sourced from PubChem (CID 163832316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).