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

C14H18F5NO — CID 105054797

IUPAC4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H18F5NO/c1-3-6-20-8(5-4-7-21-2)9-10(15)12(17)14(19)13(18)11(9)16/h8,20H,3-7H2,1-2H3
InChIKeyVCPUMRFVKRDFKA-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.85
Rot. Bonds8

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

4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine (PubChem CID 105054797) has the molecular formula C14H18F5NO and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
PubChem CID105054797
Molecular FormulaC14H18F5NO
Molecular Weight311.29 g/mol
Exact Mass311.13
IUPAC Name4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H18F5NO/c1-3-6-20-8(5-4-7-21-2)9-10(15)12(17)14(19)13(18)11(9)16/h8,20H,3-7H2,1-2H3
InChIKeyVCPUMRFVKRDFKA-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine
CID 115837064
4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 65092172
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
CID 105033689
1-(2-chloro-5-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105394999
N-[2-ethoxy-1-(2,3,4,5,6-pentafluorophenyl)ethyl]propan-1-amine
CID 105007866
1-(3-fluoro-4-pyridinyl)-4-methoxy-N-propylbutan-1-amine
CID 113447246
1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054857
1-(3-chloro-4-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 115608743
4-methoxy-1-(5-methylfuran-3-yl)-N-propylbutan-1-amine
CID 105054890
4-methoxy-N-propyl-1-[4-(trifluoromethyl)-3-pyridinyl]butan-1-amine
CID 102708203
1-(2,6-difluorophenyl)-3-(2-methoxyethoxy)-N-propylpropan-1-amine
CID 102928630
4-methoxy-1-(3-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79989421

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine?
The IUPAC name of 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine (CID 105054797) is 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine?
The canonical SMILES for 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine is CCCNC(CCCOC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine?
The InChIKey is VCPUMRFVKRDFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5NO/c1-3-6-20-8(5-4-7-21-2)9-10(15)12(17)14(19)13(18)11(9)16/h8,20H,3-7H2,1-2H3.
What are the key properties of 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine?
4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine has a molecular weight of 311.29 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 105054797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).