ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate

C15H21FN2O2 — CID 67213320

IUPACethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(F)cc2N)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-20-15(19)10-3-6-12(7-4-10)18-14-8-5-11(16)9-13(14)17/h5,8-10,12,18H,2-4,6-7,17H2,1H3
InChIKeyYASCSJWGROPKEJ-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.94
Rot. Bonds4

About ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate

ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate (PubChem CID 67213320) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate
PubChem CID67213320
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nameethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(F)cc2N)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-20-15(19)10-3-6-12(7-4-10)18-14-8-5-11(16)9-13(14)17/h5,8-10,12,18H,2-4,6-7,17H2,1H3
InChIKeyYASCSJWGROPKEJ-UHFFFAOYSA-N
XLogP2.94
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 4-(pyridin-4-ylamino)cyclohexane-1-carboxylate
CID 115149176
1-N-(3,4-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 64740874
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 4-[(3-methylthiophen-2-yl)amino]cyclohexane-1-carboxylate
CID 115149178
ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 119738178
ethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818400
ethyl 4-(4-fluoro-2-iodoanilino)piperidine-1-carboxylate
CID 79768815
N-[3-(2-amino-5-fluorophenoxy)cyclopentyl]propanamide
CID 123859040
ethyl 4-(4-fluoro-2-nitrosoanilino)piperidine-1-carboxylate
CID 89064489
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
4-fluoro-2-N-(4-propylcyclohexyl)benzene-1,2-diamine
CID 62376796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate (CID 67213320) is ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2ccc(F)cc2N)CC1.
What is the InChIKey of ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate?
The InChIKey is YASCSJWGROPKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-2-20-15(19)10-3-6-12(7-4-10)18-14-8-5-11(16)9-13(14)17/h5,8-10,12,18H,2-4,6-7,17H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate?
ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 67213320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).