N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene

C22H22F11N — CID 87882833

IUPACN-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
SMILESCCCC(C)CNCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.C8H19N/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-4-6-8(3)7-9-5-2/h1H3;8-9H,4-7H2,1-3H3
InChIKeyPHRLBWFYPGTJKC-UHFFFAOYSA-N
MW509.40 g/mol
LogP7.83
Rot. Bonds6

About N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene

N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene (PubChem CID 87882833) has the molecular formula C22H22F11N and a molecular weight of 509.40 g/mol. Its IUPAC name is N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound NameN-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
PubChem CID87882833
Molecular FormulaC22H22F11N
Molecular Weight509.40 g/mol
Exact Mass509.16
IUPAC NameN-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
SMILESCCCC(C)CNCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.C8H19N/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-4-6-8(3)7-9-5-2/h1H3;8-9H,4-7H2,1-3H3
InChIKeyPHRLBWFYPGTJKC-UHFFFAOYSA-N
XLogP7.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 57.83
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'}

Analyze N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The IUPAC name of N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene (CID 87882833) is N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene is CCCC(C)CNCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The InChIKey is PHRLBWFYPGTJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F11.C8H19N/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-4-6-8(3)7-9-5-2/h1H3;8-9H,4-7H2,1-3H3.
What are the key properties of N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene has a molecular weight of 509.40 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 87882833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).