2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide

C13H15ClF3N3O — CID 77071797

IUPAC2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CNc2ccc(Cl)cc2C(F)(F)F)CC1)=NO
InChIInChI=1S/C13H15ClF3N3O/c14-8-1-2-10(9(5-8)13(15,16)17)19-7-12(3-4-12)6-11(18)20-21/h1-2,5,19,21H,3-4,6-7H2,(H2,18,20)
InChIKeyRFIPXYOQOPFLMJ-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.69
Rot. Bonds5

About 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 77071797) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID77071797
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CNc2ccc(Cl)cc2C(F)(F)F)CC1)=NO
InChIInChI=1S/C13H15ClF3N3O/c14-8-1-2-10(9(5-8)13(15,16)17)19-7-12(3-4-12)6-11(18)20-21/h1-2,5,19,21H,3-4,6-7H2,(H2,18,20)
InChIKeyRFIPXYOQOPFLMJ-UHFFFAOYSA-N
XLogP3.69
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070556
2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070910
2-[1-[(2,6-dimethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070554
2-[1-[(2,5-dichlorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070577
N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide
CID 77071007
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
N'-hydroxy-2-[1-[(2,2,2-trifluoroethylamino)methyl]cyclopropyl]ethanimidamide
CID 77071831
2-[1-[(4-ethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070600
1-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 60866502
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine
CID 62379615
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 55068877
N-[(2-aminophenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66385827

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 77071797) is 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide is NC(CC1(CNc2ccc(Cl)cc2C(F)(F)F)CC1)=NO.
What is the InChIKey of 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is RFIPXYOQOPFLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c14-8-1-2-10(9(5-8)13(15,16)17)19-7-12(3-4-12)6-11(18)20-21/h1-2,5,19,21H,3-4,6-7H2,(H2,18,20).
What are the key properties of 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 321.73 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77071797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).