N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide

C16H16Cl2FN3 — CID 13059656

IUPACN'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2cccc(F)c2)cc1Cl
InChIInChI=1S/C16H16Cl2FN3/c1-22(2)10-21-16-14(17)7-13(8-15(16)18)20-9-11-4-3-5-12(19)6-11/h3-8,10,20H,9H2,1-2H3/b21-10+
InChIKeyWYBQYLOZJYGOCJ-UFFVCSGVSA-N
MW340.23 g/mol
LogP4.97
Rot. Bonds5

About N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide

N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide (PubChem CID 13059656) has the molecular formula C16H16Cl2FN3 and a molecular weight of 340.23 g/mol. Its IUPAC name is N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide
PubChem CID13059656
Molecular FormulaC16H16Cl2FN3
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC NameN'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2cccc(F)c2)cc1Cl
InChIInChI=1S/C16H16Cl2FN3/c1-22(2)10-21-16-14(17)7-13(8-15(16)18)20-9-11-4-3-5-12(19)6-11/h3-8,10,20H,9H2,1-2H3/b21-10+
InChIKeyWYBQYLOZJYGOCJ-UFFVCSGVSA-N
XLogP4.97
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 54.97
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-[(3-fluorophenyl)methyl]-4-methylaniline
CID 23255338
2-chloro-N-[(3-fluorophenyl)methyl]-6-methylaniline
CID 66253216
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 113334152
N-[(3-fluorophenyl)methyl]-4-propylaniline
CID 29045443
2-fluoro-N-[(3-fluorophenyl)methyl]-5-methylaniline
CID 28879450
3-(diethylaminomethyl)-N-[(3-fluorophenyl)methyl]aniline
CID 43727006
N-[(3-fluorophenyl)methyl]-3-iodoaniline
CID 28879212
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607

Frequently Asked Questions

What is the IUPAC name of N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide (CID 13059656) is N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(Cl)cc(NCc2cccc(F)c2)cc1Cl.
What is the InChIKey of N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide?
The InChIKey is WYBQYLOZJYGOCJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C16H16Cl2FN3/c1-22(2)10-21-16-14(17)7-13(8-15(16)18)20-9-11-4-3-5-12(19)6-11/h3-8,10,20H,9H2,1-2H3/b21-10+.
What are the key properties of N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide?
N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide has a molecular weight of 340.23 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-dichloro-4-[(3-fluorophenyl)methylamino]phenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 13059656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).