ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate

C16H22F2N2O3 — CID 166450749

IUPACethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC2CCC(F)(F)CC2)c(N)c1
InChIInChI=1S/C16H22F2N2O3/c1-2-22-15(21)10-23-12-3-4-14(13(19)9-12)20-11-5-7-16(17,18)8-6-11/h3-4,9,11,20H,2,5-8,10,19H2,1H3
InChIKeySXIITKWFGGBIGM-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.20
Rot. Bonds6

About ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate

ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate (PubChem CID 166450749) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate
PubChem CID166450749
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nameethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC2CCC(F)(F)CC2)c(N)c1
InChIInChI=1S/C16H22F2N2O3/c1-2-22-15(21)10-23-12-3-4-14(13(19)9-12)20-11-5-7-16(17,18)8-6-11/h3-4,9,11,20H,2,5-8,10,19H2,1H3
InChIKeySXIITKWFGGBIGM-UHFFFAOYSA-N
XLogP3.20
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate
CID 144774801
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate
CID 67213320
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
CID 118310326
ethyl 2-[3-amino-4-[cyclohexyl(propan-2-yl)amino]phenoxy]acetate
CID 166450745
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438
ethyl 2-[4-amino-3-(1,3-dioxolan-2-yl)phenoxy]acetate
CID 10611863
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]acetate
CID 107683229
ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate
CID 155613366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate (CID 166450749) is ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC2CCC(F)(F)CC2)c(N)c1.
What is the InChIKey of ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate?
The InChIKey is SXIITKWFGGBIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-2-22-15(21)10-23-12-3-4-14(13(19)9-12)20-11-5-7-16(17,18)8-6-11/h3-4,9,11,20H,2,5-8,10,19H2,1H3.
What are the key properties of ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate?
ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate has a molecular weight of 328.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate is sourced from PubChem (CID 166450749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).