2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide

C13H16ClFN2O2 — CID 169367930

IUPAC2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(OCC2CCCO2)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c14-7-13(16)17-9-3-4-12(11(15)6-9)19-8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2,(H2,16,17)
InChIKeyVYFDAPOJTGCTFB-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.61
Rot. Bonds5

About 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide

2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide (PubChem CID 169367930) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide
PubChem CID169367930
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(OCC2CCCO2)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c14-7-13(16)17-9-3-4-12(11(15)6-9)19-8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2,(H2,16,17)
InChIKeyVYFDAPOJTGCTFB-UHFFFAOYSA-N
XLogP2.61
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
2-chloro-N'-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethanimidamide
CID 169368937
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
1-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]-N-methylethanamine
CID 43285091
2,3-difluoro-4-(oxolan-2-ylmethoxy)phenol
CID 147972497
(1Z)-2-amino-N-[3-fluoro-4-(oxolan-2-ylmethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172978549
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane
CID 63320630
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 116736428
5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356
1-(diaminomethylidene)-2-[2-(oxolan-2-ylmethoxy)phenyl]guanidine
CID 168602437
(1S)-1-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 78937766

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide (CID 169367930) is 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide is N/C(CCl)=N/c1ccc(OCC2CCCO2)c(F)c1.
What is the InChIKey of 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide?
The InChIKey is VYFDAPOJTGCTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c14-7-13(16)17-9-3-4-12(11(15)6-9)19-8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2,(H2,16,17).
What are the key properties of 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide?
2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide has a molecular weight of 286.73 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]ethanimidamide is sourced from PubChem (CID 169367930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).