[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine

C23H26ClF3N2O — CID 141101154

IUPAC[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O/c1-15(18-8-9-19(13-28)22(24)12-18)29-30-14-16-7-10-20(17-5-3-2-4-6-17)21(11-16)23(25,26)27/h7-12,17H,2-6,13-14,28H2,1H3
InChIKeyHYROZDCYPHRRTH-UHFFFAOYSA-N
MW438.92 g/mol
LogP6.81
Rot. Bonds6

About [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine

[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine (PubChem CID 141101154) has the molecular formula C23H26ClF3N2O and a molecular weight of 438.92 g/mol. Its IUPAC name is [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
PubChem CID141101154
Molecular FormulaC23H26ClF3N2O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC Name[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O/c1-15(18-8-9-19(13-28)22(24)12-18)29-30-14-16-7-10-20(17-5-3-2-4-6-17)21(11-16)23(25,26)27/h7-12,17H,2-6,13-14,28H2,1H3
InChIKeyHYROZDCYPHRRTH-UHFFFAOYSA-N
XLogP6.81
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-chloro-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 57570463
3-[4-(Aminomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydro-isoxazole
CID 44628234
6-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58200059
1-{4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-methylphenyl}methanamine
CID 68516375
3-[[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 72972431
3-[3-Chloro-4-(1-aminoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 86631556
3-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-benzylamine hydrochloride
CID 86673644
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 86673645
2-Chloro-5-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]benzylamine
CID 86723370
[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine
CID 87183664
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]propan-1-imine
CID 88957366
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-cyclohexylphenyl)methoxy]butan-1-imine
CID 88957384

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The IUPAC name of [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine (CID 141101154) is [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The canonical SMILES for [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine is CC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN)c(Cl)c1.
What is the InChIKey of [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The InChIKey is HYROZDCYPHRRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O/c1-15(18-8-9-19(13-28)22(24)12-18)29-30-14-16-7-10-20(17-5-3-2-4-6-17)21(11-16)23(25,26)27/h7-12,17H,2-6,13-14,28H2,1H3.
What are the key properties of [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
[2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine has a molecular weight of 438.92 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine is sourced from PubChem (CID 141101154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).