1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine

C15H20F5N — CID 115837064

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H20F5N/c1-3-5-6-7-9(21-8-4-2)10-11(16)13(18)15(20)14(19)12(10)17/h9,21H,3-8H2,1-2H3
InChIKeyXTLPMPZOECIAQR-UHFFFAOYSA-N
MW309.32 g/mol
LogP5.00
Rot. Bonds8

About 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine

1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine (PubChem CID 115837064) has the molecular formula C15H20F5N and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine
PubChem CID115837064
Molecular FormulaC15H20F5N
Molecular Weight309.32 g/mol
Exact Mass309.15
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H20F5N/c1-3-5-6-7-9(21-8-4-2)10-11(16)13(18)15(20)14(19)12(10)17/h9,21H,3-8H2,1-2H3
InChIKeyXTLPMPZOECIAQR-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.32
LogP ≤ 55.00
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
CID 105054797
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
CID 105033689
1-(2,6-dichlorophenyl)-N-propylnonan-1-amine
CID 115835319
N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine
CID 105007866
N-propyl-1-(2,4,5-trimethylfuran-3-yl)nonan-1-amine
CID 115835826
N-propyl-1-(2,4,5-trifluorophenyl)hexan-1-amine
CID 103302863
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
1-(2,3-difluorophenyl)-N-propylnonan-1-amine
CID 115835811
1-(2-fluoro-3-methylphenyl)-N-propyloctan-1-amine
CID 115832334
N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
CID 103303022
1-(5-fluoro-2-methylphenyl)-N-propylhexan-1-amine
CID 63416508
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine (CID 115837064) is 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine is CCCCCC(NCCC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine?
The InChIKey is XTLPMPZOECIAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5N/c1-3-5-6-7-9(21-8-4-2)10-11(16)13(18)15(20)14(19)12(10)17/h9,21H,3-8H2,1-2H3.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine?
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine has a molecular weight of 309.32 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine is sourced from PubChem (CID 115837064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).