N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

C13H16ClF4NO — CID 103216525

IUPACN-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16ClF4NO/c1-2-5-19-12(7-20-8-13(16,17)18)10-6-9(15)3-4-11(10)14/h3-4,6,12,19H,2,5,7-8H2,1H3
InChIKeyDZRJSYZJFKBUHF-UHFFFAOYSA-N
MW313.72 g/mol
LogP4.10
Rot. Bonds7

About N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 103216525) has the molecular formula C13H16ClF4NO and a molecular weight of 313.72 g/mol. Its IUPAC name is N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID103216525
Molecular FormulaC13H16ClF4NO
Molecular Weight313.72 g/mol
Exact Mass313.09
IUPAC NameN-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16ClF4NO/c1-2-5-19-12(7-20-8-13(16,17)18)10-6-9(15)3-4-11(10)14/h3-4,6,12,19H,2,5,7-8H2,1H3
InChIKeyDZRJSYZJFKBUHF-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207420
N-[1-(2-fluoro-3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216049
1-(2-chloro-5-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 105394830
N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207376
1-(2,5-dichlorophenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207255
1-(2-chloro-5-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105394999
1-(2-chloro-5-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105394946
N-[1-(2-chloro-5-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 105394824
1-(2-chloro-5-fluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 105395205
N-[1-(5-methylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207354
1-(3-chloro-4-fluorophenyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103216598
N-[1-(cyclopenten-1-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207516

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 103216525) is N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CCCNC(COCC(F)(F)F)c1cc(F)ccc1Cl.
What is the InChIKey of N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is DZRJSYZJFKBUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF4NO/c1-2-5-19-12(7-20-8-13(16,17)18)10-6-9(15)3-4-11(10)14/h3-4,6,12,19H,2,5,7-8H2,1H3.
What are the key properties of N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 313.72 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 103216525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).