(2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid

C18H16ClF2NO2 — CID 134583861

IUPAC(2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(C[C@](C)(/N=C/c2ccc(Cl)cc2)C(=O)O)c(F)c1F
InChIInChI=1S/C18H16ClF2NO2/c1-11-3-6-13(16(21)15(11)20)9-18(2,17(23)24)22-10-12-4-7-14(19)8-5-12/h3-8,10H,9H2,1-2H3,(H,23,24)/b22-10+/t18-/m0/s1
InChIKeyAXPWFLHPNFHGSQ-UJPSCDQMSA-N
MW351.78 g/mol
LogP4.43
Rot. Bonds5

About (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid

(2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid (PubChem CID 134583861) has the molecular formula C18H16ClF2NO2 and a molecular weight of 351.78 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
PubChem CID134583861
Molecular FormulaC18H16ClF2NO2
Molecular Weight351.78 g/mol
Exact Mass351.08
IUPAC Name(2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(C[C@](C)(/N=C/c2ccc(Cl)cc2)C(=O)O)c(F)c1F
InChIInChI=1S/C18H16ClF2NO2/c1-11-3-6-13(16(21)15(11)20)9-18(2,17(23)24)22-10-12-4-7-14(19)8-5-12/h3-8,10H,9H2,1-2H3,(H,23,24)/b22-10+/t18-/m0/s1
InChIKeyAXPWFLHPNFHGSQ-UJPSCDQMSA-N
XLogP4.43
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid (CID 134583861) is (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid is Cc1ccc(C[C@](C)(/N=C/c2ccc(Cl)cc2)C(=O)O)c(F)c1F.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid?
The InChIKey is AXPWFLHPNFHGSQ-UJPSCDQMSA-N. The full InChI is InChI=1S/C18H16ClF2NO2/c1-11-3-6-13(16(21)15(11)20)9-18(2,17(23)24)22-10-12-4-7-14(19)8-5-12/h3-8,10H,9H2,1-2H3,(H,23,24)/b22-10+/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid?
(2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid has a molecular weight of 351.78 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 134583861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).