N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

C24H27F10N — CID 87883132

IUPACN-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCCCCNCC(C)CCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C12H27N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-4-6-7-8-10-13-11-12(3)9-5-2/h;12-13H,4-11H2,1-3H3
InChIKeyACCLLDUMNAFWEJ-UHFFFAOYSA-N
MW519.47 g/mol
LogP8.34
Rot. Bonds10

About N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (PubChem CID 87883132) has the molecular formula C24H27F10N and a molecular weight of 519.47 g/mol. Its IUPAC name is N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.

Molecular Properties

Compound NameN-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
PubChem CID87883132
Molecular FormulaC24H27F10N
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC NameN-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCCCCNCC(C)CCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C12H27N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-4-6-7-8-10-13-11-12(3)9-5-2/h;12-13H,4-11H2,1-3H3
InChIKeyACCLLDUMNAFWEJ-UHFFFAOYSA-N
XLogP8.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 58.34
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'}

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Related Compounds

N-(fluoromethyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
CID 87883012
2-methyl-N-pentylbutane-1,4-diamine
CID 114987341
2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
CID 160516447
N-(5-methoxypentyl)-2-methylpentan-1-amine
CID 103920788
N-(3-iodopropyl)-2-methylpentan-1-amine
CID 114503597
3-(heptylamino)-2-methylpropan-1-ol
CID 65031965
N'-[(2S)-2-methylpentyl]ethane-1,2-diamine
CID 122599067
N-(2-methyl-3-methylsulfanylpropyl)nonan-1-amine
CID 63964508
N-(2-methyl-3-methylsulfanylpropyl)decan-1-amine
CID 63964733
N,N'-dibutyl-2-methylpropane-1,3-diamine
CID 22075510
N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine
CID 146252280
N-(2,3-dimethylbutyl)octan-1-amine
CID 64568463

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The IUPAC name of N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (CID 87883132) is N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.
What is the SMILES notation for N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The canonical SMILES for N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is CCCCCCNCC(C)CCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The InChIKey is ACCLLDUMNAFWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F10.C12H27N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-4-6-7-8-10-13-11-12(3)9-5-2/h;12-13H,4-11H2,1-3H3.
What are the key properties of N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene has a molecular weight of 519.47 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is sourced from PubChem (CID 87883132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).