3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide

C16H23FN2O — CID 107118117

IUPAC3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COC2CCCCC2CC)c1F
InChIInChI=1S/C16H23FN2O/c1-2-11-6-3-4-9-14(11)20-10-12-7-5-8-13(15(12)17)16(18)19/h5,7-8,11,14H,2-4,6,9-10H2,1H3,(H3,18,19)
InChIKeyPFJWNVNJYALCJJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.60
Rot. Bonds5

About 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide

3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide (PubChem CID 107118117) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
PubChem CID107118117
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COC2CCCCC2CC)c1F
InChIInChI=1S/C16H23FN2O/c1-2-11-6-3-4-9-14(11)20-10-12-7-5-8-13(15(12)17)16(18)19/h5,7-8,11,14H,2-4,6,9-10H2,1H3,(H3,18,19)
InChIKeyPFJWNVNJYALCJJ-UHFFFAOYSA-N
XLogP3.60
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-[(2-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 107118111
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116003
3-(cyclohexyloxymethyl)-2-fluorobenzenecarboximidamide
CID 107118103
3-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118212
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
CID 107115121
3-(cyclopropylmethoxymethyl)-2-fluorobenzenecarboximidamide
CID 107118142
2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
CID 107118150
3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107118005
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
2-(cycloheptyloxymethyl)benzenecarboximidamide
CID 61070841

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide (CID 107118117) is 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(COC2CCCCC2CC)c1F.
What is the InChIKey of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide?
The InChIKey is PFJWNVNJYALCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-2-11-6-3-4-9-14(11)20-10-12-7-5-8-13(15(12)17)16(18)19/h5,7-8,11,14H,2-4,6,9-10H2,1H3,(H3,18,19).
What are the key properties of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide?
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide has a molecular weight of 278.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107118117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).