[[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate

C14H9ClF2N2O2 — CID 2803953

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate
SMILESNC(=NOC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF2N2O2/c15-9-6-4-8(5-7-9)13(18)19-21-14(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19)
InChIKeyOLRJFSAJFJLBHC-UHFFFAOYSA-N
MW310.69 g/mol
LogP3.10
Rot. Bonds3

About [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate

[[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate (PubChem CID 2803953) has the molecular formula C14H9ClF2N2O2 and a molecular weight of 310.69 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate
PubChem CID2803953
Molecular FormulaC14H9ClF2N2O2
Molecular Weight310.69 g/mol
Exact Mass310.03
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate
SMILESNC(=NOC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF2N2O2/c15-9-6-4-8(5-7-9)13(18)19-21-14(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19)
InChIKeyOLRJFSAJFJLBHC-UHFFFAOYSA-N
XLogP3.10
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 5338744
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CID 5338763
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CID 5344902
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CID 5349217
CID 5349217
CID 9587369
CID 9587369
CID 9587500
CID 9587500
CID 5344874
CID 5344874
CID 9586795
CID 9586795
CID 5344886
CID 5344886
CID 9567277
CID 9567277
CID 5332683
CID 5332683
CID 5713498
CID 5713498

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate (CID 2803953) is [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate is NC(=NOC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate?
The InChIKey is OLRJFSAJFJLBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2O2/c15-9-6-4-8(5-7-9)13(18)19-21-14(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate?
[[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate has a molecular weight of 310.69 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 2,6-difluorobenzoate is sourced from PubChem (CID 2803953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).