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

C12H14FN3O3 — CID 65493595

IUPAC2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H14FN3O3/c13-9-5-8(16(17)18)1-2-10(9)19-7-12(3-4-12)6-11(14)15/h1-2,5H,3-4,6-7H2,(H3,14,15)
InChIKeyHGQPGYXZFSIRLL-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.22
Rot. Bonds6

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

2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide (PubChem CID 65493595) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
PubChem CID65493595
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(COc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H14FN3O3/c13-9-5-8(16(17)18)1-2-10(9)19-7-12(3-4-12)6-11(14)15/h1-2,5H,3-4,6-7H2,(H3,14,15)
InChIKeyHGQPGYXZFSIRLL-UHFFFAOYSA-N
XLogP2.22
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493184
2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 103010460
1-[(2-fluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213546
2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65492145
2-[1-[(2-bromo-5-nitrophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 103010344
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
2-[1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65498478
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-amino-2-cyclopropyl-3-(2-fluoro-4-nitrophenoxy)propanamide
CID 63920907
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide (CID 65493595) is 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(COc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
The InChIKey is HGQPGYXZFSIRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c13-9-5-8(16(17)18)1-2-10(9)19-7-12(3-4-12)6-11(14)15/h1-2,5H,3-4,6-7H2,(H3,14,15).
What are the key properties of 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide?
2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide has a molecular weight of 267.26 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluoro-4-nitrophenoxy)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 65493595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).