N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine

C12H14F5NO — CID 62583045

IUPACN-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine
SMILESCCNCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-2-18-5-3-4-6-19-12-10(16)8(14)7(13)9(15)11(12)17/h18H,2-6H2,1H3
InChIKeyFVWBORSNEYNCOR-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.15
Rot. Bonds7

About N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine

N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine (PubChem CID 62583045) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine
PubChem CID62583045
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC NameN-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine
SMILESCCNCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-2-18-5-3-4-6-19-12-10(16)8(14)7(13)9(15)11(12)17/h18H,2-6H2,1H3
InChIKeyFVWBORSNEYNCOR-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.15
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

N-ethyl-4-(4-fluorophenoxy)butan-1-amine
CID 62453789
N-ethyl-4-(5-fluoro-2-methylphenoxy)butan-1-amine
CID 102986467
N-methyl-4-(2,3,5,6-tetrafluorophenoxy)butan-1-amine
CID 103290253
1,2,3,4,5-pentafluoro-6-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzene
CID 2833797
2-methoxy-N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]ethanamine
CID 55092755
N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine
CID 156647654
N-ethyl-5-phenoxypentan-1-amine
CID 54394184
3-(2,6-dichlorophenoxy)-N-ethylpropan-1-amine
CID 60800210
5-(2-chloro-4-fluorophenoxy)-N-ethylpentan-1-amine
CID 62451735
N-ethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-amine
CID 55073008
3-ethoxy-N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]propan-1-amine
CID 103290316
3-(2,3,4,5,6-pentafluorophenoxy)propylazanium
CID 7355967

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine?
The IUPAC name of N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine (CID 62583045) is N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine.
What is the SMILES notation for N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine?
The canonical SMILES for N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine is CCNCCCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine?
The InChIKey is FVWBORSNEYNCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-2-18-5-3-4-6-19-12-10(16)8(14)7(13)9(15)11(12)17/h18H,2-6H2,1H3.
What are the key properties of N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine?
N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine has a molecular weight of 283.24 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine is sourced from PubChem (CID 62583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).