methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate

C22H22F3NO3 — CID 156806999

IUPACmethyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(c2ccc3c(c2)oc2ccccc23)C(F)(F)F)CCCCC1
InChIInChI=1S/C22H22F3NO3/c1-28-20(27)21(11-5-2-6-12-21)26-19(22(23,24)25)14-9-10-16-15-7-3-4-8-17(15)29-18(16)13-14/h3-4,7-10,13,19,26H,2,5-6,11-12H2,1H3
InChIKeyXODQKMODSPNVNC-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.65
Rot. Bonds4

About methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate

methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate (PubChem CID 156806999) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate
PubChem CID156806999
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Namemethyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(c2ccc3c(c2)oc2ccccc23)C(F)(F)F)CCCCC1
InChIInChI=1S/C22H22F3NO3/c1-28-20(27)21(11-5-2-6-12-21)26-19(22(23,24)25)14-9-10-16-15-7-3-4-8-17(15)29-18(16)13-14/h3-4,7-10,13,19,26H,2,5-6,11-12H2,1H3
InChIKeyXODQKMODSPNVNC-UHFFFAOYSA-N
XLogP5.65
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-dibenzofuran-3-yl-2-methoxyacetamide;hydrochloride
CID 142815739
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807056
methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 39118078
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807103
cyclopropyl(dibenzofuran-3-yl)methanol
CID 114238745
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid
CID 175785765
2-dibenzofuran-2-yl-N-methylpropanamide
CID 163614988
dibenzofuran-3-carboxylate
CID 51860493
dibenzofuran;methyl phenyl carbonate
CID 158446922
N-dibenzofuran-3-yl-2-(4-propan-2-ylphenoxy)acetamide
CID 3150701

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate (CID 156806999) is methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(c2ccc3c(c2)oc2ccccc23)C(F)(F)F)CCCCC1.
What is the InChIKey of methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate?
The InChIKey is XODQKMODSPNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-28-20(27)21(11-5-2-6-12-21)26-19(22(23,24)25)14-9-10-16-15-7-3-4-8-17(15)29-18(16)13-14/h3-4,7-10,13,19,26H,2,5-6,11-12H2,1H3.
What are the key properties of methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-dibenzofuran-3-yl-2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 156806999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).