acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine

C28H36F2N2 — CID 70243871

IUPACacetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
SMILESCC#N.CC(C)N(Cc1ccccc1)C(C)CCc1c(C2(F)CC2)cccc1C1(F)CC1
InChIInChI=1S/C26H33F2N.C2H3N/c1-19(2)29(18-21-8-5-4-6-9-21)20(3)12-13-22-23(25(27)14-15-25)10-7-11-24(22)26(28)16-17-26;1-2-3/h4-11,19-20H,12-18H2,1-3H3;1H3
InChIKeyQCJVAFCIYQZVRP-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.37
Rot. Bonds9

About acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine

acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine (PubChem CID 70243871) has the molecular formula C28H36F2N2 and a molecular weight of 438.61 g/mol. Its IUPAC name is acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
PubChem CID70243871
Molecular FormulaC28H36F2N2
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Nameacetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
SMILESCC#N.CC(C)N(Cc1ccccc1)C(C)CCc1c(C2(F)CC2)cccc1C1(F)CC1
InChIInChI=1S/C26H33F2N.C2H3N/c1-19(2)29(18-21-8-5-4-6-9-21)20(3)12-13-22-23(25(27)14-15-25)10-7-11-24(22)26(28)16-17-26;1-2-3/h4-11,19-20H,12-18H2,1-3H3;1H3
InChIKeyQCJVAFCIYQZVRP-UHFFFAOYSA-N
XLogP7.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243872
acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70241659
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241867
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70243099
acetonitrile;N-benzyl-4-[4-(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
CID 70243718
N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241698
1-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
CID 70243009
acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
CID 70238866
1-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70242614

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
The IUPAC name of acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine (CID 70243871) is acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
The canonical SMILES for acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine is CC#N.CC(C)N(Cc1ccccc1)C(C)CCc1c(C2(F)CC2)cccc1C1(F)CC1.
What is the InChIKey of acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
The InChIKey is QCJVAFCIYQZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N.C2H3N/c1-19(2)29(18-21-8-5-4-6-9-21)20(3)12-13-22-23(25(27)14-15-25)10-7-11-24(22)26(28)16-17-26;1-2-3/h4-11,19-20H,12-18H2,1-3H3;1H3.
What are the key properties of acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine has a molecular weight of 438.61 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 70243871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).