[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C18H19F6NO3 — CID 4280884

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO3/c1-10-4-2-3-5-14(10)25-15(26)9-28-16(27)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,10,14H,2-5,9H2,1H3,(H,25,26)
InChIKeyJNJWVXNMHSDXJO-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.58
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 4280884) has the molecular formula C18H19F6NO3 and a molecular weight of 411.34 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID4280884
Molecular FormulaC18H19F6NO3
Molecular Weight411.34 g/mol
Exact Mass411.13
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO3/c1-10-4-2-3-5-14(10)25-15(26)9-28-16(27)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,10,14H,2-5,9H2,1H3,(H,25,26)
InChIKeyJNJWVXNMHSDXJO-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 11907176
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880431
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8024431
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 4280884) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is CC1CCCCC1NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is JNJWVXNMHSDXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO3/c1-10-4-2-3-5-14(10)25-15(26)9-28-16(27)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,10,14H,2-5,9H2,1H3,(H,25,26).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 411.34 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 4280884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).