methyl 2-[(3,4-difluorophenyl)methylimino]acetate

C10H9F2NO2 — CID 139818736

IUPACmethyl 2-[(3,4-difluorophenyl)methylimino]acetate
SMILESCOC(=O)/C=N/Cc1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2NO2/c1-15-10(14)6-13-5-7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3/b13-6+
InChIKeyYYYTZYJNOVYUDO-AWNIVKPZSA-N
MW213.18 g/mol
LogP1.71
Rot. Bonds3

About methyl 2-[(3,4-difluorophenyl)methylimino]acetate

methyl 2-[(3,4-difluorophenyl)methylimino]acetate (PubChem CID 139818736) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methylimino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methylimino]acetate
PubChem CID139818736
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methylimino]acetate
SMILESCOC(=O)/C=N/Cc1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2NO2/c1-15-10(14)6-13-5-7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3/b13-6+
InChIKeyYYYTZYJNOVYUDO-AWNIVKPZSA-N
XLogP1.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(3,4-difluorophenyl)methylimino]acetate 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

Acetic acid, ((1-phenylethyl)imino)-, ethyl ester, (S)-
CID 11469797
ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
CID 24809216
Methyl (2E)-[(diphenylmethyl)imino]acetate
CID 12624354
3,3,3-Trifluoro-2-(1-phenyl-ethylimino)-propionic acid ethyl ester
CID 10945611
1-Benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
CID 11243495
1-Benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
CID 15144815
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
N-benzyl-2-methoxy-2-oxoethanimine oxide
CID 10921382
Acetic acid, 2-[[(1R)-1-phenylethyl]imino]-, ethyl ester
CID 10889034
Acetic acid, [(phenylmethyl)imino]-, ethyl ester
CID 11344516
Methyl (2Z)-{[(1R)-1-phenylethyl]imino}acetate
CID 86598924
Ethyl 3-benzylimino-4,4-difluorobutanoate
CID 53659529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methylimino]acetate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methylimino]acetate (CID 139818736) is methyl 2-[(3,4-difluorophenyl)methylimino]acetate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methylimino]acetate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methylimino]acetate is COC(=O)/C=N/Cc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methylimino]acetate?
The InChIKey is YYYTZYJNOVYUDO-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-15-10(14)6-13-5-7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3/b13-6+.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methylimino]acetate?
methyl 2-[(3,4-difluorophenyl)methylimino]acetate has a molecular weight of 213.18 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methylimino]acetate is sourced from PubChem (CID 139818736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).