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

C15H16F5N — CID 105033689

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H16F5N/c1-3-5-6-7-9(21-8-4-2)10-11(16)13(18)15(20)14(19)12(10)17/h1,9,21H,4-8H2,2H3
InChIKeyWSCSJUVEHZCINZ-UHFFFAOYSA-N
MW305.29 g/mol
LogP4.23
Rot. Bonds7

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

1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine (PubChem CID 105033689) has the molecular formula C15H16F5N and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
PubChem CID105033689
Molecular FormulaC15H16F5N
Molecular Weight305.29 g/mol
Exact Mass305.12
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H16F5N/c1-3-5-6-7-9(21-8-4-2)10-11(16)13(18)15(20)14(19)12(10)17/h1,9,21H,4-8H2,2H3
InChIKeyWSCSJUVEHZCINZ-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 54.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine
CID 115837064
4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
CID 105054797
1-(2,6-dimethoxyphenyl)-N-propylhex-5-yn-1-amine
CID 105034069
1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine
CID 114886581
1-(3-bromo-5-fluorophenyl)-N-propylhex-5-yn-1-amine
CID 113374344
1,1,1-trifluoro-N-propylhept-6-yn-2-amine
CID 105033987
1-(2-methylfuran-3-yl)-N-propylhex-5-yn-1-amine
CID 104790484
N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine
CID 105007866
1-(2,5-dimethylpyrazol-3-yl)-N-propylhex-5-yn-1-amine
CID 105179663
1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine
CID 103312265
N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
CID 114977670
4-methyl-N-propyldec-9-yn-5-amine
CID 105034144

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine (CID 105033689) is 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine is C#CCCCC(NCCC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine?
The InChIKey is WSCSJUVEHZCINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5N/c1-3-5-6-7-9(21-8-4-2)10-11(16)13(18)15(20)14(19)12(10)17/h1,9,21H,4-8H2,2H3.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine?
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine has a molecular weight of 305.29 g/mol, XLogP of 4.23, 7 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-propylhex-5-yn-1-amine is sourced from PubChem (CID 105033689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).