2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

C11H13ClF3N3 — CID 62947532

IUPAC2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CC(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3N3/c1-2-18(6-11(13,14)15)7-3-4-8(10(16)17)9(12)5-7/h3-5H,2,6H2,1H3,(H3,16,17)
InChIKeyJEBTXGWFBZMGFH-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (PubChem CID 62947532) has the molecular formula C11H13ClF3N3 and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
PubChem CID62947532
Molecular FormulaC11H13ClF3N3
Molecular Weight279.69 g/mol
Exact Mass279.08
IUPAC Name2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CC(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3N3/c1-2-18(6-11(13,14)15)7-3-4-8(10(16)17)9(12)5-7/h3-5H,2,6H2,1H3,(H3,16,17)
InChIKeyJEBTXGWFBZMGFH-UHFFFAOYSA-N
XLogP3.01
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.01
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

N-(3-chloro-4-methylphenyl)-N-(2-pyrrolidinylidene)amine
CID 823249
Benzaldehyde, 2-chloro-4-dimethylamino-, oxime
CID 9570804
4-[Ethyl(methyl)amino]benzene-1-carboximidamide
CID 43263484
2-Chloro-4-(dimethylamino)benzene-1-carboximidamide
CID 62948697
2-(3-chloro-4-methylphenyl)-3H-isoindol-1-imine
CID 4466186
2-chloro-N-methyl-N-phenylbenzenecarboximidamide
CID 135071791
5-Bromo-1-[3-chloro-2-(difluoromethyl)phenyl]pyridin-2-imine
CID 18439289
3-chloro-N-(3-chloropropyl)-4-(trifluoromethyl)aniline
CID 20488884
3-chloro-N,N-dimethyl-4-(trifluoromethyl)aniline
CID 23135566
1-[3-Chloro-4-(trifluoromethyl)phenyl]piperazine
CID 53413985
3-chloro-N-methyl-4-(trifluoromethyl)aniline
CID 130197032
3-chloro-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 137421494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (CID 62947532) is 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)CC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The InChIKey is JEBTXGWFBZMGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3/c1-2-18(6-11(13,14)15)7-3-4-8(10(16)17)9(12)5-7/h3-5H,2,6H2,1H3,(H3,16,17).
What are the key properties of 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide has a molecular weight of 279.69 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 62947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).