3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal

C22H23F6NO2 — CID 144570535

IUPAC3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
SMILESO=CCCNCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C22H23F6NO2/c23-21(24,25)15-5-7-16(8-6-15)31-19-10-9-17-14(13-29-11-2-12-30)3-1-4-18(17)20(19)22(26,27)28/h1,3-4,9-10,12,15-16,29H,2,5-8,11,13H2
InChIKeyUUSSEBDCRQNZIC-UHFFFAOYSA-N
MW447.42 g/mol
LogP6.04
Rot. Bonds7

About 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal

3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal (PubChem CID 144570535) has the molecular formula C22H23F6NO2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
PubChem CID144570535
Molecular FormulaC22H23F6NO2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
SMILESO=CCCNCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C22H23F6NO2/c23-21(24,25)15-5-7-16(8-6-15)31-19-10-9-17-14(13-29-11-2-12-30)3-1-4-18(17)20(19)22(26,27)28/h1,3-4,9-10,12,15-16,29H,2,5-8,11,13H2
InChIKeyUUSSEBDCRQNZIC-UHFFFAOYSA-N
XLogP6.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal
CID 144570538
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
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
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
1-methyl-N-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]cyclohexan-1-amine
CID 135244397
methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90065281
methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
CID 159414931
5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
CID 157314040
[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanol
CID 90028445

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal?
The IUPAC name of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal (CID 144570535) is 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal?
The canonical SMILES for 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal is O=CCCNCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12.
What is the InChIKey of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal?
The InChIKey is UUSSEBDCRQNZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO2/c23-21(24,25)15-5-7-16(8-6-15)31-19-10-9-17-14(13-29-11-2-12-30)3-1-4-18(17)20(19)22(26,27)28/h1,3-4,9-10,12,15-16,29H,2,5-8,11,13H2.
What are the key properties of 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal?
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal has a molecular weight of 447.42 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal is sourced from PubChem (CID 144570535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).