N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C17H18ClF2N3 — CID 142322779

IUPACN'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Nc2c(F)cccc2F)cc1Cl
InChIInChI=1S/C17H18ClF2N3/c1-4-23(3)10-21-16-8-11(2)15(9-12(16)18)22-17-13(19)6-5-7-14(17)20/h5-10,22H,4H2,1-3H3/b21-10+
InChIKeyBRGYTJABDHXANT-UFFVCSGVSA-N
MW337.80 g/mol
LogP5.28
Rot. Bonds5

About N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 142322779) has the molecular formula C17H18ClF2N3 and a molecular weight of 337.80 g/mol. Its IUPAC name is N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID142322779
Molecular FormulaC17H18ClF2N3
Molecular Weight337.80 g/mol
Exact Mass337.12
IUPAC NameN'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Nc2c(F)cccc2F)cc1Cl
InChIInChI=1S/C17H18ClF2N3/c1-4-23(3)10-21-16-8-11(2)15(9-12(16)18)22-17-13(19)6-5-7-14(17)20/h5-10,22H,4H2,1-3H3/b21-10+
InChIKeyBRGYTJABDHXANT-UFFVCSGVSA-N
XLogP5.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.80
LogP ≤ 55.28
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 142322779) is N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Nc2c(F)cccc2F)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is BRGYTJABDHXANT-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H18ClF2N3/c1-4-23(3)10-21-16-8-11(2)15(9-12(16)18)22-17-13(19)6-5-7-14(17)20/h5-10,22H,4H2,1-3H3/b21-10+.
What are the key properties of N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 337.80 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-(2,6-difluoroanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 142322779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).