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

C13H16F5N — CID 115782628

IUPACN-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine
SMILESCCNC(CC(C)C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-4-19-7(5-6(2)3)8-9(14)11(16)13(18)12(17)10(8)15/h6-7,19H,4-5H2,1-3H3
InChIKeyNDULNBFFZYDHQC-UHFFFAOYSA-N
MW281.27 g/mol
LogP4.08
Rot. Bonds5

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

N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine (PubChem CID 115782628) has the molecular formula C13H16F5N and a molecular weight of 281.27 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine
PubChem CID115782628
Molecular FormulaC13H16F5N
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC NameN-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine
SMILESCCNC(CC(C)C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-4-19-7(5-6(2)3)8-9(14)11(16)13(18)12(17)10(8)15/h6-7,19H,4-5H2,1-3H3
InChIKeyNDULNBFFZYDHQC-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N,3-diethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-amine
CID 105028295
N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
CID 114977670
N-ethyl-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-amine
CID 43490965
N-ethyl-4-methyl-1-(2,3,4,5,6-pentafluorophenyl)pent-4-en-1-amine
CID 105039596
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 63082631
N-ethyl-1-(3-fluoro-4-methylphenyl)-3-methylbutan-1-amine
CID 60818718
N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
CID 62865865
1-(3,5-dichlorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 115782535
N-ethyl-3-methyl-1-pyridin-4-ylbutan-1-amine
CID 60820218
1-(2-bromofuran-3-yl)-N-ethyl-3-methylbutan-1-amine
CID 106856891
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylbutan-1-amine
CID 115782357
1-(2,6-difluoro-3-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 82822293

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine (CID 115782628) is N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine is CCNC(CC(C)C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
The InChIKey is NDULNBFFZYDHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N/c1-4-19-7(5-6(2)3)8-9(14)11(16)13(18)12(17)10(8)15/h6-7,19H,4-5H2,1-3H3.
What are the key properties of N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine has a molecular weight of 281.27 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine is sourced from PubChem (CID 115782628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).