4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide

C16H17F4N3O2 — CID 147707130

IUPAC4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1F)CC1COC1
InChIInChI=1S/C16H17F4N3O2/c17-12-4-2-1-3-11(12)7-23(6-10-8-25-9-10)15(24)13(21)5-14(22)16(18,19)20/h1-5,10,21H,6-9,22H2/b14-5?,21-13+
InChIKeyZIECJVMUINVKPF-IRNKQSMNSA-N
MW359.32 g/mol
LogP2.23
Rot. Bonds6

About 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide

4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide (PubChem CID 147707130) has the molecular formula C16H17F4N3O2 and a molecular weight of 359.32 g/mol. Its IUPAC name is 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide.

Molecular Properties

Compound Name4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
PubChem CID147707130
Molecular FormulaC16H17F4N3O2
Molecular Weight359.32 g/mol
Exact Mass359.13
IUPAC Name4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1F)CC1COC1
InChIInChI=1S/C16H17F4N3O2/c17-12-4-2-1-3-11(12)7-23(6-10-8-25-9-10)15(24)13(21)5-14(22)16(18,19)20/h1-5,10,21H,6-9,22H2/b14-5?,21-13+
InChIKeyZIECJVMUINVKPF-IRNKQSMNSA-N
XLogP2.23
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
CID 123605563
5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
CID 123678866
5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide
CID 123800485
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-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
CID 147238211
4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide
CID 147809178
4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide
CID 147984040
4-amino-N-[(2,5-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide
CID 148449755
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxolan-3-yl)ethyl]pent-3-enamide
CID 148750970
4-amino-N-[(2-chlorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
CID 149317910
4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide
CID 152857563

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The IUPAC name of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide (CID 147707130) is 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide.
What is the SMILES notation for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The canonical SMILES for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1F)CC1COC1.
What is the InChIKey of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The InChIKey is ZIECJVMUINVKPF-IRNKQSMNSA-N. The full InChI is InChI=1S/C16H17F4N3O2/c17-12-4-2-1-3-11(12)7-23(6-10-8-25-9-10)15(24)13(21)5-14(22)16(18,19)20/h1-5,10,21H,6-9,22H2/b14-5?,21-13+.
What are the key properties of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide has a molecular weight of 359.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide is sourced from PubChem (CID 147707130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).