3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide

C14H21FN2O — CID 29003035

IUPAC3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCCC(C)C)c(F)c1
InChIInChI=1S/C14H21FN2O/c1-10(2)4-3-7-18-9-12-6-5-11(14(16)17)8-13(12)15/h5-6,8,10H,3-4,7,9H2,1-2H3,(H3,16,17)
InChIKeyKODJVHKDPWHTGR-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.06
Rot. Bonds7

About 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide

3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide (PubChem CID 29003035) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide
PubChem CID29003035
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCCC(C)C)c(F)c1
InChIInChI=1S/C14H21FN2O/c1-10(2)4-3-7-18-9-12-6-5-11(14(16)17)8-13(12)15/h5-6,8,10H,3-4,7,9H2,1-2H3,(H3,16,17)
InChIKeyKODJVHKDPWHTGR-UHFFFAOYSA-N
XLogP3.06
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide (CID 29003035) is 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCCCC(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide?
The InChIKey is KODJVHKDPWHTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-10(2)4-3-7-18-9-12-6-5-11(14(16)17)8-13(12)15/h5-6,8,10H,3-4,7,9H2,1-2H3,(H3,16,17).
What are the key properties of 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide?
3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide has a molecular weight of 252.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 29003035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).