N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine

C14H18Cl2FNO — CID 107572986

IUPACN-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine
SMILESCCCC1CC(Nc2cc(Cl)c(F)c(Cl)c2)CCO1
InChIInChI=1S/C14H18Cl2FNO/c1-2-3-11-6-9(4-5-19-11)18-10-7-12(15)14(17)13(16)8-10/h7-9,11,18H,2-6H2,1H3
InChIKeyCHYYJUBAFNLEHN-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.89
Rot. Bonds4

About N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine

N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine (PubChem CID 107572986) has the molecular formula C14H18Cl2FNO and a molecular weight of 306.21 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine
PubChem CID107572986
Molecular FormulaC14H18Cl2FNO
Molecular Weight306.21 g/mol
Exact Mass305.07
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine
SMILESCCCC1CC(Nc2cc(Cl)c(F)c(Cl)c2)CCO1
InChIInChI=1S/C14H18Cl2FNO/c1-2-3-11-6-9(4-5-19-11)18-10-7-12(15)14(17)13(16)8-10/h7-9,11,18H,2-6H2,1H3
InChIKeyCHYYJUBAFNLEHN-UHFFFAOYSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine (CID 107572986) is N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine is CCCC1CC(Nc2cc(Cl)c(F)c(Cl)c2)CCO1.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine?
The InChIKey is CHYYJUBAFNLEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO/c1-2-3-11-6-9(4-5-19-11)18-10-7-12(15)14(17)13(16)8-10/h7-9,11,18H,2-6H2,1H3.
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine?
N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine has a molecular weight of 306.21 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine is sourced from PubChem (CID 107572986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).