1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine

C14H19ClFNO2 — CID 107386001

IUPAC1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine
SMILESCC(NCC1COC(C)(C)O1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNO2/c1-9(12-5-4-10(16)6-13(12)15)17-7-11-8-18-14(2,3)19-11/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyGMLGMZZCJFXOSZ-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.28
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine

1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine (PubChem CID 107386001) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine
PubChem CID107386001
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine
SMILESCC(NCC1COC(C)(C)O1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNO2/c1-9(12-5-4-10(16)6-13(12)15)17-7-11-8-18-14(2,3)19-11/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyGMLGMZZCJFXOSZ-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 71868200
N-(2-chloro-4-fluorobenzyl)-3-ethoxypropan-1-amine
CID 4548093
N-(2-chloro-6-fluorobenzyl)-N-(3-ethoxypropyl)amine
CID 1814821
N-(2-Chloro-6-fluorobenzyl)-1-(tetrahydrofuran-2-yl)methanamine
CID 2959826
8-[(2-Chloro-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6465246
8-[(2-Chloro-6-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6467194
1-(2-chlorophenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 54917306
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine
CID 11278008
N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine
CID 69557221
(2-Chloro-4-fluoro-benzyl)-(2,2-dimethoxy-ethyl)-amine
CID 83305080

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine (CID 107386001) is 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine is CC(NCC1COC(C)(C)O1)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine?
The InChIKey is GMLGMZZCJFXOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-9(12-5-4-10(16)6-13(12)15)17-7-11-8-18-14(2,3)19-11/h4-6,9,11,17H,7-8H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine?
1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine has a molecular weight of 287.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]ethanamine is sourced from PubChem (CID 107386001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).