N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C17H18ClF2N3 — CID 154647865

IUPACN'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)cc(Nc2cc(F)cc(Cl)c2)c1C
InChIInChI=1S/C17H18ClF2N3/c1-4-23(3)10-21-16-8-14(20)9-17(11(16)2)22-15-6-12(18)5-13(19)7-15/h5-10,22H,4H2,1-3H3/b21-10+
InChIKeyAFVOBUJSBQADCI-UFFVCSGVSA-N
MW337.80 g/mol
LogP5.28
Rot. Bonds5

About N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 154647865) has the molecular formula C17H18ClF2N3 and a molecular weight of 337.80 g/mol. Its IUPAC name is N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID154647865
Molecular FormulaC17H18ClF2N3
Molecular Weight337.80 g/mol
Exact Mass337.12
IUPAC NameN'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)cc(Nc2cc(F)cc(Cl)c2)c1C
InChIInChI=1S/C17H18ClF2N3/c1-4-23(3)10-21-16-8-14(20)9-17(11(16)2)22-15-6-12(18)5-13(19)7-15/h5-10,22H,4H2,1-3H3/b21-10+
InChIKeyAFVOBUJSBQADCI-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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Related Compounds

N'-[4-(3,5-difluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197916
N'-[4-(4-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197850
N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide
CID 154647614
N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 154647616
N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322849
N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197712
N-ethyl-N'-[4-(3-fluoro-4-methylanilino)-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 146197724
N'-[2,5-dichloro-4-(2,4-difluoroanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197861
N'-[3-(2,4-difluoro-N-methylanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 154648101
N'-[4-(2-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322874
N-ethyl-N'-[5-fluoro-3-[(3-fluorophenyl)methyl]-2-methylphenyl]-N-methylmethanimidamide
CID 154647678
N'-[5-chloro-4-(4-methoxyanilino)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197725

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 154647865) is N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(F)cc(Nc2cc(F)cc(Cl)c2)c1C.
What is the InChIKey of N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is AFVOBUJSBQADCI-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H18ClF2N3/c1-4-23(3)10-21-16-8-14(20)9-17(11(16)2)22-15-6-12(18)5-13(19)7-15/h5-10,22H,4H2,1-3H3/b21-10+.
What are the key properties of N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-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'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 154647865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).