N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine

C17H26F3N — CID 103303022

IUPACN-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
SMILESCCCCCCCC(NCCC)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H26F3N/c1-3-5-6-7-8-9-17(21-10-4-2)13-11-15(19)16(20)12-14(13)18/h11-12,17,21H,3-10H2,1-2H3
InChIKeyXKQBCTZJFRAIAN-UHFFFAOYSA-N
MW301.40 g/mol
LogP5.51
Rot. Bonds10

About N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine

N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine (PubChem CID 103303022) has the molecular formula C17H26F3N and a molecular weight of 301.40 g/mol. Its IUPAC name is N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine.

Molecular Properties

Compound NameN-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
PubChem CID103303022
Molecular FormulaC17H26F3N
Molecular Weight301.40 g/mol
Exact Mass301.20
IUPAC NameN-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
SMILESCCCCCCCC(NCCC)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H26F3N/c1-3-5-6-7-8-9-17(21-10-4-2)13-11-15(19)16(20)12-14(13)18/h11-12,17,21H,3-10H2,1-2H3
InChIKeyXKQBCTZJFRAIAN-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.40
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-1-(2,4,5-trifluorophenyl)hexan-1-amine
CID 103302863
N-ethyl-1-(2,4,5-trifluorophenyl)nonan-1-amine
CID 103302785
N-ethyl-1-(2,4,5-trifluorophenyl)heptan-1-amine
CID 103302611
1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(2,3-difluorophenyl)-N-propylnonan-1-amine
CID 115835811
1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine
CID 81276836
3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine
CID 103302818
1-(5-fluoro-2-methylphenyl)-N-propylhexan-1-amine
CID 63416508
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042
3-methyl-N-propyl-1-(2,4,5-trifluorophenyl)pentan-1-amine
CID 103302896
1-(2-fluoro-3-methylphenyl)-N-propyloctan-1-amine
CID 115832334

Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine?
The IUPAC name of N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine (CID 103303022) is N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine.
What is the SMILES notation for N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine?
The canonical SMILES for N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine is CCCCCCCC(NCCC)c1cc(F)c(F)cc1F.
What is the InChIKey of N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine?
The InChIKey is XKQBCTZJFRAIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N/c1-3-5-6-7-8-9-17(21-10-4-2)13-11-15(19)16(20)12-14(13)18/h11-12,17,21H,3-10H2,1-2H3.
What are the key properties of N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine?
N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine has a molecular weight of 301.40 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine is sourced from PubChem (CID 103303022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).