ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal

C26H38F3NO3 — CID 144570538

IUPACethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal
SMILESCC.CC1CCC(Oc2ccc3c(CNCCC=O)cccc3c2C(F)(F)F)CC1.COC
InChIInChI=1S/C22H26F3NO2.C2H6O.C2H6/c1-15-6-8-17(9-7-15)28-20-11-10-18-16(14-26-12-3-13-27)4-2-5-19(18)21(20)22(23,24)25;1-3-2;1-2/h2,4-5,10-11,13,15,17,26H,3,6-9,12,14H2,1H3;1-2H3;1-2H3
InChIKeyYJUOSEARPJJABU-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.78
Rot. Bonds7

About ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal

ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal (PubChem CID 144570538) has the molecular formula C26H38F3NO3 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal.

Molecular Properties

Compound Nameethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal
PubChem CID144570538
Molecular FormulaC26H38F3NO3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Nameethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal
SMILESCC.CC1CCC(Oc2ccc3c(CNCCC=O)cccc3c2C(F)(F)F)CC1.COC
InChIInChI=1S/C22H26F3NO2.C2H6O.C2H6/c1-15-6-8-17(9-7-15)28-20-11-10-18-16(14-26-12-3-13-27)4-2-5-19(18)21(20)22(23,24)25;1-3-2;1-2/h2,4-5,10-11,13,15,17,26H,3,6-9,12,14H2,1H3;1-2H3;1-2H3
InChIKeyYJUOSEARPJJABU-UHFFFAOYSA-N
XLogP6.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
CID 144570535
1-methyl-N-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]cyclohexan-1-amine
CID 135244397
methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
CID 159414931
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid
CID 73294374
6-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]hexanoic acid
CID 73294377
5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
CID 157314040
ethyl cyclohexanecarboxylate;ethyl 1-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-1-carbaldehyde
CID 161348098
8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid
CID 160739876
6-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]hexanoic acid
CID 161019767
7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
CID 90027600
N-prop-1-en-2-yl-N-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]butan-1-amine
CID 90065336
2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292236

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal?
The IUPAC name of ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal (CID 144570538) is ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal.
What is the SMILES notation for ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal?
The canonical SMILES for ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal is CC.CC1CCC(Oc2ccc3c(CNCCC=O)cccc3c2C(F)(F)F)CC1.COC.
What is the InChIKey of ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal?
The InChIKey is YJUOSEARPJJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO2.C2H6O.C2H6/c1-15-6-8-17(9-7-15)28-20-11-10-18-16(14-26-12-3-13-27)4-2-5-19(18)21(20)22(23,24)25;1-3-2;1-2/h2,4-5,10-11,13,15,17,26H,3,6-9,12,14H2,1H3;1-2H3;1-2H3.
What are the key properties of ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal?
ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal has a molecular weight of 469.59 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal is sourced from PubChem (CID 144570538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).