1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine

C25H30F9N — CID 157464882

IUPAC1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine
SMILESCCCCC(CC)CCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H20F9N.C12H10/c1-3-5-6-9(4-2)7-8-23-13(21,22)11(16,17)10(14,15)12(18,19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h9,23H,3-8H2,1-2H3;1-10H
InChIKeyBUIWDTZECWRTHQ-UHFFFAOYSA-N
MW515.50 g/mol
LogP8.96
Rot. Bonds11

About 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine

1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine (PubChem CID 157464882) has the molecular formula C25H30F9N and a molecular weight of 515.50 g/mol. Its IUPAC name is 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine.

Molecular Properties

Compound Name1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine
PubChem CID157464882
Molecular FormulaC25H30F9N
Molecular Weight515.50 g/mol
Exact Mass515.22
IUPAC Name1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine
SMILESCCCCC(CC)CCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H20F9N.C12H10/c1-3-5-6-9(4-2)7-8-23-13(21,22)11(16,17)10(14,15)12(18,19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h9,23H,3-8H2,1-2H3;1-10H
InChIKeyBUIWDTZECWRTHQ-UHFFFAOYSA-N
XLogP8.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoro-2-phenylethyl)-2-ethylhexan-1-amine
CID 107820052
1,1,2,2,3,3-hexafluoro-4-phenyl-N-propylnonan-1-amine
CID 91479214
N-(2-ethylhexyl)-2,6-diphenylpyrimidin-4-amine
CID 59340718
N-(4-butyloctyl)aniline
CID 175196464
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine
CID 142055976
N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 146319494
1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-(1,1,2,2,2-pentafluoroethyl)nonan-1-amine
CID 87883005
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
2-ethyl-N-(4,4,4-trifluorobutyl)hexan-1-amine
CID 115518505
1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine
CID 87882927
2-ethyl-N-(2-methyl-1-phenylpropyl)hexan-1-amine
CID 43767516

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine?
The IUPAC name of 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine (CID 157464882) is 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine.
What is the SMILES notation for 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine?
The canonical SMILES for 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine is CCCCC(CC)CCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine?
The InChIKey is BUIWDTZECWRTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F9N.C12H10/c1-3-5-6-9(4-2)7-8-23-13(21,22)11(16,17)10(14,15)12(18,19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h9,23H,3-8H2,1-2H3;1-10H.
What are the key properties of 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine?
1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine has a molecular weight of 515.50 g/mol, XLogP of 8.96, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine is sourced from PubChem (CID 157464882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).