2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide

C10H11ClFN3O2 — CID 139743685

IUPAC2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide
SMILESCOc1cc(Cl)c(C(=O)N=C(N)N)cc1CF
InChIInChI=1S/C10H11ClFN3O2/c1-17-8-3-7(11)6(2-5(8)4-12)9(16)15-10(13)14/h2-3H,4H2,1H3,(H4,13,14,15,16)
InChIKeyOQIZYLATXMBTFS-UHFFFAOYSA-N
MW259.67 g/mol
LogP1.23
Rot. Bonds3

About 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide

2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide (PubChem CID 139743685) has the molecular formula C10H11ClFN3O2 and a molecular weight of 259.67 g/mol. Its IUPAC name is 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide
PubChem CID139743685
Molecular FormulaC10H11ClFN3O2
Molecular Weight259.67 g/mol
Exact Mass259.05
IUPAC Name2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide
SMILESCOc1cc(Cl)c(C(=O)N=C(N)N)cc1CF
InChIInChI=1S/C10H11ClFN3O2/c1-17-8-3-7(11)6(2-5(8)4-12)9(16)15-10(13)14/h2-3H,4H2,1H3,(H4,13,14,15,16)
InChIKeyOQIZYLATXMBTFS-UHFFFAOYSA-N
XLogP1.23
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(fluoromethyl)-2,4-dimethoxybenzoic acid
CID 84680158
2-chloro-N-(diaminomethylidene)-4-hydroxy-5-iodobenzamide
CID 22446949
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
CID 18925745
N-(diaminomethylidene)-1,4-dimethoxynaphthalene-2-carboxamide
CID 15940938
N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide
CID 174337112
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
2-amino-2-[4-(fluoromethyl)-2,5-dimethoxyphenyl]acetic acid
CID 117359338
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
CID 117433352
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one
CID 83969938

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide?
The IUPAC name of 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide (CID 139743685) is 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide.
What is the SMILES notation for 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide?
The canonical SMILES for 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide is COc1cc(Cl)c(C(=O)N=C(N)N)cc1CF.
What is the InChIKey of 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide?
The InChIKey is OQIZYLATXMBTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3O2/c1-17-8-3-7(11)6(2-5(8)4-12)9(16)15-10(13)14/h2-3H,4H2,1H3,(H4,13,14,15,16).
What are the key properties of 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide?
2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide has a molecular weight of 259.67 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(diaminomethylidene)-5-(fluoromethyl)-4-methoxybenzamide is sourced from PubChem (CID 139743685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).