[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate

C17H18F2N2O4 — CID 7609690

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2OC(F)F)CCCCC1
InChIInChI=1S/C17H18F2N2O4/c18-16(19)25-13-7-3-2-6-12(13)15(23)24-10-14(22)21-17(11-20)8-4-1-5-9-17/h2-3,6-7,16H,1,4-5,8-10H2,(H,21,22)
InChIKeyTZXSFLGKHZLBOA-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.79
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 7609690) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID7609690
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2OC(F)F)CCCCC1
InChIInChI=1S/C17H18F2N2O4/c18-16(19)25-13-7-3-2-6-12(13)15(23)24-10-14(22)21-17(11-20)8-4-1-5-9-17/h2-3,6-7,16H,1,4-5,8-10H2,(H,21,22)
InChIKeyTZXSFLGKHZLBOA-UHFFFAOYSA-N
XLogP2.79
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-2-(difluoromethoxy)benzamide
CID 60704762
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291016
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate
CID 41195762
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605431
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid
CID 45394212
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066807

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 7609690) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate is N#CC1(NC(=O)COC(=O)c2ccccc2OC(F)F)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is TZXSFLGKHZLBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c18-16(19)25-13-7-3-2-6-12(13)15(23)24-10-14(22)21-17(11-20)8-4-1-5-9-17/h2-3,6-7,16H,1,4-5,8-10H2,(H,21,22).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 352.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 7609690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).