1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid

C16H22FNO2 — CID 62270317

IUPAC1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCCCC1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-2-18(14-8-6-7-13(17)11-14)12-16(15(19)20)9-4-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3,(H,19,20)
InChIKeyOHORMLYZZRVXHI-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.69
Rot. Bonds5

About 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid

1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 62270317) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID62270317
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCCCC1)c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-2-18(14-8-6-7-13(17)11-14)12-16(15(19)20)9-4-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3,(H,19,20)
InChIKeyOHORMLYZZRVXHI-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid (CID 62270317) is 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid is CCN(CC1(C(=O)O)CCCCC1)c1cccc(F)c1.
What is the InChIKey of 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OHORMLYZZRVXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-18(14-8-6-7-13(17)11-14)12-16(15(19)20)9-4-3-5-10-16/h6-8,11H,2-5,9-10,12H2,1H3,(H,19,20).
What are the key properties of 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62270317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).