1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine

C22H27F6N — CID 87882927

IUPAC1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H17F6N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-5-6-7-8(11,12)9(13,14)10(15,16)17-2/h1-10H;17H,3-7H2,1-2H3
InChIKeyXUVYYRUXMPYTIC-UHFFFAOYSA-N
MW419.45 g/mol
LogP7.39
Rot. Bonds9

About 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine

1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine (PubChem CID 87882927) has the molecular formula C22H27F6N and a molecular weight of 419.45 g/mol. Its IUPAC name is 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine.

Molecular Properties

Compound Name1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine
PubChem CID87882927
Molecular FormulaC22H27F6N
Molecular Weight419.45 g/mol
Exact Mass419.20
IUPAC Name1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H17F6N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-5-6-7-8(11,12)9(13,14)10(15,16)17-2/h1-10H;17H,3-7H2,1-2H3
InChIKeyXUVYYRUXMPYTIC-UHFFFAOYSA-N
XLogP7.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-(1,1,2,2,2-pentafluoroethyl)nonan-1-amine
CID 87883005
1,1'-biphenyl;hexadecane
CID 173308514
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene
CID 151349561
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
1,1-difluoroheptylbenzene
CID 12070547
2,3,3,4,4-pentafluoro-2-phenyl-1,1-di(propan-2-yloxy)decan-1-ol
CID 150999704
3,3,4,4,5,5,6,6-octafluorotridecane
CID 121404861
[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
CID 150326178
1,1,2,2,3,3,4,4-octafluorodecane
CID 10613179
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine?
The IUPAC name of 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine (CID 87882927) is 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine.
What is the SMILES notation for 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine?
The canonical SMILES for 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine is CCCCCCC(F)(F)C(F)(F)C(F)(F)NC.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine?
The InChIKey is XUVYYRUXMPYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C10H17F6N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-5-6-7-8(11,12)9(13,14)10(15,16)17-2/h1-10H;17H,3-7H2,1-2H3.
What are the key properties of 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine?
1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine has a molecular weight of 419.45 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine is sourced from PubChem (CID 87882927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).