N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

C14H19ClF3NO2 — CID 103207420

IUPACN-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1ccc(OC)cc1Cl
InChIInChI=1S/C14H19ClF3NO2/c1-3-6-19-13(8-21-9-14(16,17)18)11-5-4-10(20-2)7-12(11)15/h4-5,7,13,19H,3,6,8-9H2,1-2H3
InChIKeyXKNSRDJXIPNQJG-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.97
Rot. Bonds8

About N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 103207420) has the molecular formula C14H19ClF3NO2 and a molecular weight of 325.76 g/mol. Its IUPAC name is N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID103207420
Molecular FormulaC14H19ClF3NO2
Molecular Weight325.76 g/mol
Exact Mass325.11
IUPAC NameN-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1ccc(OC)cc1Cl
InChIInChI=1S/C14H19ClF3NO2/c1-3-6-19-13(8-21-9-14(16,17)18)11-5-4-10(20-2)7-12(11)15/h4-5,7,13,19H,3,6,8-9H2,1-2H3
InChIKeyXKNSRDJXIPNQJG-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216525
1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207435
N-[1-(2-fluoro-3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216049
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
N-[(2-chloro-4-methoxyphenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 43562132
1-(2,4-dichlorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 63827650
N-[1-(3-bromo-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207350
N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207376
1-(2-chloro-4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 43562163
1-(2-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43561904
N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine
CID 105008686
N-[1-(5-methylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207354

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 103207420) is N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CCCNC(COCC(F)(F)F)c1ccc(OC)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is XKNSRDJXIPNQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO2/c1-3-6-19-13(8-21-9-14(16,17)18)11-5-4-10(20-2)7-12(11)15/h4-5,7,13,19H,3,6,8-9H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 325.76 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 103207420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).