2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide

C13H17ClFN3O — CID 77070910

IUPAC2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CNCc2ccc(F)c(Cl)c2)CC1)=NO
InChIInChI=1S/C13H17ClFN3O/c14-10-5-9(1-2-11(10)15)7-17-8-13(3-4-13)6-12(16)18-19/h1-2,5,17,19H,3-4,6-8H2,(H2,16,18)
InChIKeyNUTPQCCZZIHYCL-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.49
Rot. Bonds6

About 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 77070910) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID77070910
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CNCc2ccc(F)c(Cl)c2)CC1)=NO
InChIInChI=1S/C13H17ClFN3O/c14-10-5-9(1-2-11(10)15)7-17-8-13(3-4-13)6-12(16)18-19/h1-2,5,17,19H,3-4,6-8H2,(H2,16,18)
InChIKeyNUTPQCCZZIHYCL-UHFFFAOYSA-N
XLogP2.49
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.49
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

[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454369
[4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxan-4-yl]methanol
CID 86814252
1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 62538939
1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991536
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338499
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N'-hydroxy-2-[1-[(2,3,4-trifluoroanilino)methyl]cyclopropyl]ethanimidamide
CID 77071786
N'-hydroxy-2-[1-[(1,2-oxazol-5-ylmethylamino)methyl]cyclopropyl]ethanimidamide
CID 106418436
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071797
2-[1-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071022
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]phenol
CID 55087063

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 77070910) is 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide is NC(CC1(CNCc2ccc(F)c(Cl)c2)CC1)=NO.
What is the InChIKey of 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is NUTPQCCZZIHYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c14-10-5-9(1-2-11(10)15)7-17-8-13(3-4-13)6-12(16)18-19/h1-2,5,17,19H,3-4,6-8H2,(H2,16,18).
What are the key properties of 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 285.75 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77070910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).