methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate

C15H20FNO3 — CID 106873006

IUPACmethyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(F)cc2)CCCCC1OC
InChIInChI=1S/C15H20FNO3/c1-19-13-5-3-4-10-15(13,14(18)20-2)17-12-8-6-11(16)7-9-12/h6-9,13,17H,3-5,10H2,1-2H3
InChIKeyKPUHZLHGAFUNBQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.74
Rot. Bonds4

About methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate

methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate (PubChem CID 106873006) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate
PubChem CID106873006
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namemethyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(F)cc2)CCCCC1OC
InChIInChI=1S/C15H20FNO3/c1-19-13-5-3-4-10-15(13,14(18)20-2)17-12-8-6-11(16)7-9-12/h6-9,13,17H,3-5,10H2,1-2H3
InChIKeyKPUHZLHGAFUNBQ-UHFFFAOYSA-N
XLogP2.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxamide
CID 106872870
1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid
CID 106873205
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
CID 54889652
1-(4-fluorophenyl)-2-methoxycyclohexane-1-carboxamide
CID 141221225
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367
ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106872999
methyl 3-ethyl-1-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 64513340
methyl 1-(2-fluoroanilino)-2-methylcyclohexane-1-carboxylate
CID 54890793
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332
[1-(4-fluoroanilino)-3-methoxycyclohexyl]methanol
CID 106874202
methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967
1-[(4-fluorophenyl)carbamoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 61293031

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate (CID 106873006) is methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate is COC(=O)C1(Nc2ccc(F)cc2)CCCCC1OC.
What is the InChIKey of methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate?
The InChIKey is KPUHZLHGAFUNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-19-13-5-3-4-10-15(13,14(18)20-2)17-12-8-6-11(16)7-9-12/h6-9,13,17H,3-5,10H2,1-2H3.
What are the key properties of methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate?
methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 106873006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).