N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

C15H21ClFNO2 — CID 107891917

IUPACN-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)C1COCCO1
InChIInChI=1S/C15H21ClFNO2/c1-2-5-18-14(15-10-19-6-7-20-15)9-11-3-4-12(16)13(17)8-11/h3-4,8,14-15,18H,2,5-7,9-10H2,1H3
InChIKeyHZXFKGQAXHZIKV-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.81
Rot. Bonds6

About N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (PubChem CID 107891917) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
PubChem CID107891917
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC NameN-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)C1COCCO1
InChIInChI=1S/C15H21ClFNO2/c1-2-5-18-14(15-10-19-6-7-20-15)9-11-3-4-12(16)13(17)8-11/h3-4,8,14-15,18H,2,5-7,9-10H2,1H3
InChIKeyHZXFKGQAXHZIKV-UHFFFAOYSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352793
N-[2-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65353005
N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352752
2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
CID 65352587
2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 115875400
N-[2-(3,4-dichlorophenyl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 115843397
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
CID 107884975
N-[2-(3,4-dichlorophenyl)-1-(4-methylmorpholin-2-yl)ethyl]propan-1-amine
CID 79095154
N-[1-(1,4-dioxan-2-yl)-2-(5-ethyl-2-pyridinyl)ethyl]propan-1-amine
CID 115824336
N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352843
1-(1,4-dioxan-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 65352692
N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 65352285

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (CID 107891917) is N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)c(F)c1)C1COCCO1.
What is the InChIKey of N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The InChIKey is HZXFKGQAXHZIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-2-5-18-14(15-10-19-6-7-20-15)9-11-3-4-12(16)13(17)8-11/h3-4,8,14-15,18H,2,5-7,9-10H2,1H3.
What are the key properties of N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine has a molecular weight of 301.79 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107891917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).