methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate

C14H18FNO2 — CID 54890412

IUPACmethyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCCCC1
InChIInChI=1S/C14H18FNO2/c1-18-13(17)14(8-3-2-4-9-14)16-12-7-5-6-11(15)10-12/h5-7,10,16H,2-4,8-9H2,1H3
InChIKeyKJPNCAKBGIJABV-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.11
Rot. Bonds3

About methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate

methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate (PubChem CID 54890412) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate
PubChem CID54890412
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCCCC1
InChIInChI=1S/C14H18FNO2/c1-18-13(17)14(8-3-2-4-9-14)16-12-7-5-6-11(15)10-12/h5-7,10,16H,2-4,8-9H2,1H3
InChIKeyKJPNCAKBGIJABV-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate (CID 54890412) is methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate is COC(=O)C1(Nc2cccc(F)c2)CCCCC1.
What is the InChIKey of methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate?
The InChIKey is KJPNCAKBGIJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-18-13(17)14(8-3-2-4-9-14)16-12-7-5-6-11(15)10-12/h5-7,10,16H,2-4,8-9H2,1H3.
What are the key properties of methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate?
methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate has a molecular weight of 251.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoroanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54890412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).