2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide

C23H24Cl4F3N3 — CID 102120811

IUPAC2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide
SMILESCC1(/C(=N/CCc2ccccc2)NNc2c(Cl)cc(C(F)(F)F)cc2Cl)CCCCC1(Cl)Cl
InChIInChI=1S/C23H24Cl4F3N3/c1-21(10-5-6-11-22(21,26)27)20(31-12-9-15-7-3-2-4-8-15)33-32-19-17(24)13-16(14-18(19)25)23(28,29)30/h2-4,7-8,13-14,32H,5-6,9-12H2,1H3,(H,31,33)
InChIKeySTFLGLIJQFQUBF-UHFFFAOYSA-N
MW541.27 g/mol
LogP8.32
Rot. Bonds6

About 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide

2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide (PubChem CID 102120811) has the molecular formula C23H24Cl4F3N3 and a molecular weight of 541.27 g/mol. Its IUPAC name is 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide.

Molecular Properties

Compound Name2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide
PubChem CID102120811
Molecular FormulaC23H24Cl4F3N3
Molecular Weight541.27 g/mol
Exact Mass539.07
IUPAC Name2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide
SMILESCC1(/C(=N/CCc2ccccc2)NNc2c(Cl)cc(C(F)(F)F)cc2Cl)CCCCC1(Cl)Cl
InChIInChI=1S/C23H24Cl4F3N3/c1-21(10-5-6-11-22(21,26)27)20(31-12-9-15-7-3-2-4-8-15)33-32-19-17(24)13-16(14-18(19)25)23(28,29)30/h2-4,7-8,13-14,32H,5-6,9-12H2,1H3,(H,31,33)
InChIKeySTFLGLIJQFQUBF-UHFFFAOYSA-N
XLogP8.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.27
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methylcyclopropane-1-carbohydrazonoyl chloride
CID 58669717
[1-[[2-chloro-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol
CID 81400977
2,2,2-trifluoro-1-phenyl-N-(2-phenylethyl)ethanimine
CID 10912810
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 51936340
1-[N'-[2-(2,6-dichlorophenyl)propan-2-yl]carbamimidoyl]-2-(2-phenylethyl)guanidine
CID 21492941
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
CID 91298169
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273
(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434616
(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 87939967
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 46347784
N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047206

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide?
The IUPAC name of 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide (CID 102120811) is 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide.
What is the SMILES notation for 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide?
The canonical SMILES for 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide is CC1(/C(=N/CCc2ccccc2)NNc2c(Cl)cc(C(F)(F)F)cc2Cl)CCCCC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide?
The InChIKey is STFLGLIJQFQUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl4F3N3/c1-21(10-5-6-11-22(21,26)27)20(31-12-9-15-7-3-2-4-8-15)33-32-19-17(24)13-16(14-18(19)25)23(28,29)30/h2-4,7-8,13-14,32H,5-6,9-12H2,1H3,(H,31,33).
What are the key properties of 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide?
2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide has a molecular weight of 541.27 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-1-methyl-N'-(2-phenylethyl)cyclohexane-1-carboximidamide is sourced from PubChem (CID 102120811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).