2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid

C14H19F2NO2 — CID 156722218

IUPAC2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid
SMILESCCCCC(=O)O.[H]/N=C(/c1ccccc1C)C(F)F
InChIInChI=1S/C9H9F2N.C5H10O2/c1-6-4-2-3-5-7(6)8(12)9(10)11;1-2-3-4-5(6)7/h2-5,9,12H,1H3;2-4H2,1H3,(H,6,7)/b12-8-;
InChIKeyXYHQZTBJTFOFMG-JCTPKUEWSA-N
MW271.31 g/mol
LogP3.89
Rot. Bonds5

About 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid

2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid (PubChem CID 156722218) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid
PubChem CID156722218
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid
SMILESCCCCC(=O)O.[H]/N=C(/c1ccccc1C)C(F)F
InChIInChI=1S/C9H9F2N.C5H10O2/c1-6-4-2-3-5-7(6)8(12)9(10)11;1-2-3-4-5(6)7/h2-5,9,12H,1H3;2-4H2,1H3,(H,6,7)/b12-8-;
InChIKeyXYHQZTBJTFOFMG-JCTPKUEWSA-N
XLogP3.89
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175075701
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CID 123909332
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CID 24726897
(5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid
CID 70167528
methyl-(2-methylphenyl)carbamic acid;pentanoic acid
CID 175069185
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2,3-dimethylphenyl)pentan-1-imine
CID 57407840
1-hex-1-en-2-yl-2-methylbenzene
CID 10535245
cumene;octanoic acid
CID 174815768
1-methyl-2-(2-methylhept-2-en-3-yl)benzene
CID 142356923
decane;phthalic acid
CID 158763790

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid?
The IUPAC name of 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid (CID 156722218) is 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid.
What is the SMILES notation for 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid?
The canonical SMILES for 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid is CCCCC(=O)O.[H]/N=C(/c1ccccc1C)C(F)F.
What is the InChIKey of 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid?
The InChIKey is XYHQZTBJTFOFMG-JCTPKUEWSA-N. The full InChI is InChI=1S/C9H9F2N.C5H10O2/c1-6-4-2-3-5-7(6)8(12)9(10)11;1-2-3-4-5(6)7/h2-5,9,12H,1H3;2-4H2,1H3,(H,6,7)/b12-8-;.
What are the key properties of 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid?
2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid has a molecular weight of 271.31 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid is sourced from PubChem (CID 156722218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).