N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

C13H16F5NO — CID 103207376

IUPACN-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F5NO/c1-2-5-19-12(7-20-8-13(16,17)18)9-3-4-10(14)11(15)6-9/h3-4,6,12,19H,2,5,7-8H2,1H3
InChIKeyLVYZLAUOFBIIIK-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.58
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 103207376) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID103207376
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F5NO/c1-2-5-19-12(7-20-8-13(16,17)18)9-3-4-10(14)11(15)6-9/h3-4,6,12,19H,2,5,7-8H2,1H3
InChIKeyLVYZLAUOFBIIIK-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207350
N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216525
N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 65132803
3,3,3-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107288813
N-[1-(5-methylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207354
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
4,4,4-trifluoro-1-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 64565153
N-[1-(2-fluoro-3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216049
1-(4-bromo-3-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992611
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
CID 104804644
N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 65478104

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 103207376) is N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CCCNC(COCC(F)(F)F)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is LVYZLAUOFBIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO/c1-2-5-19-12(7-20-8-13(16,17)18)9-3-4-10(14)11(15)6-9/h3-4,6,12,19H,2,5,7-8H2,1H3.
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 297.27 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 103207376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).