3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine

C12H13F6N — CID 103302818

IUPAC3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine
SMILESCCCNC(CC(F)(F)F)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F6N/c1-2-3-19-11(6-12(16,17)18)7-4-9(14)10(15)5-8(7)13/h4-5,11,19H,2-3,6H2,1H3
InChIKeyZWMLVELCAQZIRJ-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.10
Rot. Bonds5

About 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine

3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine (PubChem CID 103302818) has the molecular formula C12H13F6N and a molecular weight of 285.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine
PubChem CID103302818
Molecular FormulaC12H13F6N
Molecular Weight285.23 g/mol
Exact Mass285.10
IUPAC Name3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine
SMILESCCCNC(CC(F)(F)F)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F6N/c1-2-3-19-11(6-12(16,17)18)7-4-9(14)10(15)5-8(7)13/h4-5,11,19H,2-3,6H2,1H3
InChIKeyZWMLVELCAQZIRJ-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N-methyl-1-(2,4,5-trifluorophenyl)propan-1-amine
CID 103302130
1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81045523
N-propyl-1-(2,4,5-trifluorophenyl)hexan-1-amine
CID 103302863
N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
CID 103303022
3-methyl-N-propyl-1-(2,4,5-trifluorophenyl)pentan-1-amine
CID 103302896
1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 43496920
3,3,3-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107288813
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
3,3,3-trifluoro-1-(4-propan-2-ylphenyl)-N-propylpropan-1-amine
CID 43625498
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
2-(2,2,2-trifluoroethylamino)-2-(2,4,5-trifluorophenyl)ethanol
CID 114058089
1-(3,5-dimethylthiophen-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81156435

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine (CID 103302818) is 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine is CCCNC(CC(F)(F)F)c1cc(F)c(F)cc1F.
What is the InChIKey of 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine?
The InChIKey is ZWMLVELCAQZIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N/c1-2-3-19-11(6-12(16,17)18)7-4-9(14)10(15)5-8(7)13/h4-5,11,19H,2-3,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine?
3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine has a molecular weight of 285.23 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 103302818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).