2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide

C13H18FN3 — CID 65493980

IUPAC2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CN(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN3/c1-17(11-4-2-10(14)3-5-11)9-13(6-7-13)8-12(15)16/h2-5H,6-9H2,1H3,(H3,15,16)
InChIKeyXGHRGDKOFXGUCI-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.37
Rot. Bonds5

About 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide

2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide (PubChem CID 65493980) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide
PubChem CID65493980
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CN(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN3/c1-17(11-4-2-10(14)3-5-11)9-13(6-7-13)8-12(15)16/h2-5H,6-9H2,1H3,(H3,15,16)
InChIKeyXGHRGDKOFXGUCI-UHFFFAOYSA-N
XLogP2.37
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide (CID 65493980) is 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(CN(C)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide?
The InChIKey is XGHRGDKOFXGUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-17(11-4-2-10(14)3-5-11)9-13(6-7-13)8-12(15)16/h2-5H,6-9H2,1H3,(H3,15,16).
What are the key properties of 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide?
2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide has a molecular weight of 235.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluoro-N-methylanilino)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 65493980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).