[amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium

C13H17ClFN2O+ — CID 177007132

IUPAC[amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium
SMILESCC(C)[N+](O)=C(N)C1(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O/c1-8(2)17(18)12(16)13(5-6-13)10-4-3-9(15)7-11(10)14/h3-4,7-8,16,18H,5-6H2,1-2H3/p+1
InChIKeyXMHOTHROFWZECJ-UHFFFAOYSA-O
MW271.74 g/mol
LogP2.68
Rot. Bonds3

About [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium

[amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium (PubChem CID 177007132) has the molecular formula C13H17ClFN2O+ and a molecular weight of 271.74 g/mol. Its IUPAC name is [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium.

Molecular Properties

Compound Name[amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium
PubChem CID177007132
Molecular FormulaC13H17ClFN2O+
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name[amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium
SMILESCC(C)[N+](O)=C(N)C1(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O/c1-8(2)17(18)12(16)13(5-6-13)10-4-3-9(15)7-11(10)14/h3-4,7-8,16,18H,5-6H2,1-2H3/p+1
InChIKeyXMHOTHROFWZECJ-UHFFFAOYSA-O
XLogP2.68
TPSA49.26 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium?
The IUPAC name of [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium (CID 177007132) is [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium.
What is the SMILES notation for [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium?
The canonical SMILES for [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium is CC(C)[N+](O)=C(N)C1(c2ccc(F)cc2Cl)CC1.
What is the InChIKey of [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium?
The InChIKey is XMHOTHROFWZECJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16ClFN2O/c1-8(2)17(18)12(16)13(5-6-13)10-4-3-9(15)7-11(10)14/h3-4,7-8,16,18H,5-6H2,1-2H3/p+1.
What are the key properties of [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium?
[amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium has a molecular weight of 271.74 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium is sourced from PubChem (CID 177007132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).