2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide

C13H18ClFN2O — CID 169367518

IUPAC2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide
SMILESCC(C)(C)COc1ccc(F)cc1/N=C(/N)CCl
InChIInChI=1S/C13H18ClFN2O/c1-13(2,3)8-18-11-5-4-9(15)6-10(11)17-12(16)7-14/h4-6H,7-8H2,1-3H3,(H2,16,17)
InChIKeyGSGAJISVUNGXCL-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.48
Rot. Bonds4

About 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide

2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide (PubChem CID 169367518) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide
PubChem CID169367518
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide
SMILESCC(C)(C)COc1ccc(F)cc1/N=C(/N)CCl
InChIInChI=1S/C13H18ClFN2O/c1-13(2,3)8-18-11-5-4-9(15)6-10(11)17-12(16)7-14/h4-6H,7-8H2,1-3H3,(H2,16,17)
InChIKeyGSGAJISVUNGXCL-UHFFFAOYSA-N
XLogP3.48
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-chloro-N'-[5-fluoro-2-(2-methylpropoxy)phenyl]ethanimidamide
CID 169367676
N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide
CID 169368507
N'-(2-butoxyphenyl)-2-chloroethanimidamide
CID 169368773
3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid
CID 169367608
2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide
CID 169365601
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
2-(5-fluoro-2-methoxyphenyl)guanidine
CID 82490728
N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169369701
3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
CID 82085774
2-chloro-N'-(3-fluoro-2,4-dimethylphenyl)ethanimidamide
CID 169368780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide (CID 169367518) is 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide is CC(C)(C)COc1ccc(F)cc1/N=C(/N)CCl.
What is the InChIKey of 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide?
The InChIKey is GSGAJISVUNGXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-13(2,3)8-18-11-5-4-9(15)6-10(11)17-12(16)7-14/h4-6H,7-8H2,1-3H3,(H2,16,17).
What are the key properties of 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide?
2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide has a molecular weight of 272.75 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide is sourced from PubChem (CID 169367518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).