2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid

C14H18F2N2O3 — CID 11460777

IUPAC2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid
SMILESCOc1ccc(/C=N/CCCC(N)(C(=O)O)C(F)F)cc1
InChIInChI=1S/C14H18F2N2O3/c1-21-11-5-3-10(4-6-11)9-18-8-2-7-14(17,12(15)16)13(19)20/h3-6,9,12H,2,7-8,17H2,1H3,(H,19,20)/b18-9+
InChIKeyAWBYWCSHDSMJDG-GIJQJNRQSA-N
MW300.31 g/mol
LogP1.94
Rot. Bonds8

About 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid

2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid (PubChem CID 11460777) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid
PubChem CID11460777
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid
SMILESCOc1ccc(/C=N/CCCC(N)(C(=O)O)C(F)F)cc1
InChIInChI=1S/C14H18F2N2O3/c1-21-11-5-3-10(4-6-11)9-18-8-2-7-14(17,12(15)16)13(19)20/h3-6,9,12H,2,7-8,17H2,1H3,(H,19,20)/b18-9+
InChIKeyAWBYWCSHDSMJDG-GIJQJNRQSA-N
XLogP1.94
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-hexadecyl-1-(4-methoxyphenyl)methanimine
CID 102417152
1-(4-methoxyphenyl)-N-(3-triethoxysilylpropyl)methanimine
CID 67729195
propan-2-yl 2-[(4-methoxyphenyl)methylideneamino]acetate
CID 14076273
N-ethyl-1-(4-methoxyphenyl)methanimine
CID 12927006
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]acetate
CID 101131689
2-hydroxy-N-[2-[(4-methoxyphenyl)methylideneamino]ethyl]benzamide
CID 101344836
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
2-[(4-methoxyphenyl)methylideneamino]-N-phenylacetamide
CID 70606724
1-(4-methoxyphenyl)-N-prop-2-enylmethanimine
CID 11052170
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
(2R,3R,4R,5S)-6-[(4-methoxyphenyl)methylideneamino]hexane-1,2,3,4,5-pentol
CID 24774769
[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 165177286

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid?
The IUPAC name of 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid (CID 11460777) is 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid?
The canonical SMILES for 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid is COc1ccc(/C=N/CCCC(N)(C(=O)O)C(F)F)cc1.
What is the InChIKey of 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid?
The InChIKey is AWBYWCSHDSMJDG-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-21-11-5-3-10(4-6-11)9-18-8-2-7-14(17,12(15)16)13(19)20/h3-6,9,12H,2,7-8,17H2,1H3,(H,19,20)/b18-9+.
What are the key properties of 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid?
2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid is sourced from PubChem (CID 11460777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).