1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine

C13H16Cl2FNO — CID 54932036

IUPAC1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H16Cl2FNO/c1-8(17-6-9-4-5-18-7-9)12-10(14)2-3-11(16)13(12)15/h2-3,8-9,17H,4-7H2,1H3
InChIKeyHVRLRGYKQOYXBB-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.82
Rot. Bonds4

About 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine

1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 54932036) has the molecular formula C13H16Cl2FNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID54932036
Molecular FormulaC13H16Cl2FNO
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H16Cl2FNO/c1-8(17-6-9-4-5-18-7-9)12-10(14)2-3-11(16)13(12)15/h2-3,8-9,17H,4-7H2,1H3
InChIKeyHVRLRGYKQOYXBB-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991
N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 54931945
1-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43202343
3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271297
1-(2,6-difluorophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 54906872
1-(6-chloro-3-pyridinyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 115776721
1-(2,6-dichloro-3-fluorophenyl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 43545084
1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 82773424
1-cyclopropyl-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]propan-2-amine
CID 63989941
(1R)-N-(oxolan-3-ylmethyl)-1-pyridin-4-ylethanamine
CID 81406305
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 60960542
1-(4-tert-butylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43674130

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine (CID 54932036) is 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine is CC(NCC1CCOC1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is HVRLRGYKQOYXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO/c1-8(17-6-9-4-5-18-7-9)12-10(14)2-3-11(16)13(12)15/h2-3,8-9,17H,4-7H2,1H3.
What are the key properties of 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 292.18 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 54932036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).