1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine

C12H13ClFNO — CID 89143257

IUPAC1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine
SMILESC=C(NOC1(C)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFNO/c1-8(15-16-12(2)5-6-12)9-3-4-10(13)11(14)7-9/h3-4,7,15H,1,5-6H2,2H3
InChIKeyUESWYYDHZYABSQ-UHFFFAOYSA-N
MW241.69 g/mol
LogP3.52
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine

1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine (PubChem CID 89143257) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine
PubChem CID89143257
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine
SMILESC=C(NOC1(C)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFNO/c1-8(15-16-12(2)5-6-12)9-3-4-10(13)11(14)7-9/h3-4,7,15H,1,5-6H2,2H3
InChIKeyUESWYYDHZYABSQ-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine (CID 89143257) is 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine is C=C(NOC1(C)CC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine?
The InChIKey is UESWYYDHZYABSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-8(15-16-12(2)5-6-12)9-3-4-10(13)11(14)7-9/h3-4,7,15H,1,5-6H2,2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine?
1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine has a molecular weight of 241.69 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-(1-methylcyclopropyl)oxyethenamine is sourced from PubChem (CID 89143257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).