1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole

C21H26F3NO — CID 141092287

IUPAC1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc(C)n1CC1CCCCC1
InChIInChI=1S/C21H26F3NO/c1-15-12-18(26-14-21(22,23)24)9-10-19(15)20-11-8-16(2)25(20)13-17-6-4-3-5-7-17/h8-12,17H,3-7,13-14H2,1-2H3
InChIKeyGVBNHBCEZVXZPS-UHFFFAOYSA-N
MW365.44 g/mol
LogP6.29
Rot. Bonds5

About 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole

1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole (PubChem CID 141092287) has the molecular formula C21H26F3NO and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole
PubChem CID141092287
Molecular FormulaC21H26F3NO
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc(C)n1CC1CCCCC1
InChIInChI=1S/C21H26F3NO/c1-15-12-18(26-14-21(22,23)24)9-10-19(15)20-11-8-16(2)25(20)13-17-6-4-3-5-7-17/h8-12,17H,3-7,13-14H2,1-2H3
InChIKeyGVBNHBCEZVXZPS-UHFFFAOYSA-N
XLogP6.29
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine
CID 89127612
3-[[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1-methylpiperidine
CID 21184166
2-cyclohexyl-5-(2,2,2-trifluoroethoxy)aniline
CID 172674976
5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole
CID 145346706
1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole
CID 141092275
1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
CID 70919591
1-(2-cyclohexylethyl)-2,5-dimethylpyrrole
CID 63404425
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615
2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 156598259
N-(cyclohexylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 141068066
4-(cyclopentylmethoxy)-2-methylaniline
CID 26190241
N-cyclohexyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43686729

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole?
The IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole (CID 141092287) is 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole?
The canonical SMILES for 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole is Cc1cc(OCC(F)(F)F)ccc1-c1ccc(C)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole?
The InChIKey is GVBNHBCEZVXZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO/c1-15-12-18(26-14-21(22,23)24)9-10-19(15)20-11-8-16(2)25(20)13-17-6-4-3-5-7-17/h8-12,17H,3-7,13-14H2,1-2H3.
What are the key properties of 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole?
1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole has a molecular weight of 365.44 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-methyl-5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]pyrrole is sourced from PubChem (CID 141092287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).