2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

C19H14F13N — CID 160516447

IUPAC2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCC(C)CNC(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C7H14F3N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-3-4-6(2)5-11-7(8,9)10/h;6,11H,3-5H2,1-2H3
InChIKeyQTSITHYXDXSDSI-UHFFFAOYSA-N
MW503.30 g/mol
LogP7.28
Rot. Bonds5

About 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (PubChem CID 160516447) has the molecular formula C19H14F13N and a molecular weight of 503.30 g/mol. Its IUPAC name is 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.

Molecular Properties

Compound Name2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
PubChem CID160516447
Molecular FormulaC19H14F13N
Molecular Weight503.30 g/mol
Exact Mass503.09
IUPAC Name2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCC(C)CNC(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C7H14F3N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-3-4-6(2)5-11-7(8,9)10/h;6,11H,3-5H2,1-2H3
InChIKeyQTSITHYXDXSDSI-UHFFFAOYSA-N
XLogP7.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.30
LogP ≤ 57.28
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine
CID 161420682
N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
CID 87883132
N-tert-butyl-2-methylpentan-1-amine
CID 43200440
2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine
CID 91419201
2-methyl-N-(3-methylpentan-3-yl)pentan-1-amine
CID 103922999
2,4,4-trimethyl-N-(2-methylpentyl)pentan-2-amine
CID 43731065
2-methyl-2-[[(2S)-2-methylpentyl]amino]propane-1,3-diol
CID 97358418
2-methyl-N-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 82712606
N-(1-methoxy-2-methylpropan-2-yl)-2-methylpentan-1-amine
CID 115906085
(2S)-2-methyl-N-propan-2-ylpentan-1-amine
CID 28610224
4-methylheptane
CID 91413347
4-methylheptane
CID 11512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The IUPAC name of 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (CID 160516447) is 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.
What is the SMILES notation for 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The canonical SMILES for 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is CCCC(C)CNC(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The InChIKey is QTSITHYXDXSDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F10.C7H14F3N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-3-4-6(2)5-11-7(8,9)10/h;6,11H,3-5H2,1-2H3.
What are the key properties of 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene has a molecular weight of 503.30 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(trifluoromethyl)pentan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is sourced from PubChem (CID 160516447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).