N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine

C13H17ClFNO2 — CID 107386599

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCC1(C)OCC(CNCc2cc(Cl)ccc2F)O1
InChIInChI=1S/C13H17ClFNO2/c1-13(2)17-8-11(18-13)7-16-6-9-5-10(14)3-4-12(9)15/h3-5,11,16H,6-8H2,1-2H3
InChIKeyPIWCQZHBPYEZDR-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.72
Rot. Bonds4

About N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine

N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (PubChem CID 107386599) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
PubChem CID107386599
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCC1(C)OCC(CNCc2cc(Cl)ccc2F)O1
InChIInChI=1S/C13H17ClFNO2/c1-13(2)17-8-11(18-13)7-16-6-9-5-10(14)3-4-12(9)15/h3-5,11,16H,6-8H2,1-2H3
InChIKeyPIWCQZHBPYEZDR-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

((3-Chlorophenyl)methyl)(2,2-dimethoxyethyl)amine
CID 60657354
2-[2-[(3-Chlorophenyl)methylamino]ethoxy]ethanol
CID 4712320
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
(3-Chloro-4-fluoro-benzyl)-(2,2-dimethoxy-ethyl)-amine
CID 59226238
(2-Chloro-4-fluoro-benzyl)-(2,2-dimethoxy-ethyl)-amine
CID 83305080
N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine
CID 123852371
(S)-N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 11042283
(2-chloro-6-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6948740
(2-chloro-6-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 6948741
8-[(2-Chloro-6-fluorophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decane
CID 8059958
N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17206542
(1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 28603074

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (CID 107386599) is N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is CC1(C)OCC(CNCc2cc(Cl)ccc2F)O1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The InChIKey is PIWCQZHBPYEZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-13(2)17-8-11(18-13)7-16-6-9-5-10(14)3-4-12(9)15/h3-5,11,16H,6-8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine has a molecular weight of 273.73 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is sourced from PubChem (CID 107386599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).