acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine

C30H40F2N2 — CID 70243203

IUPACacetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1c(C2(F)CCC2)cccc1C1(F)CCC1)CCc1ccccc1
InChIInChI=1S/C28H37F2N.C2H3N/c1-2-20-31(22-15-23-10-4-3-5-11-23)21-7-12-24-25(27(29)16-8-17-27)13-6-14-26(24)28(30)18-9-19-28;1-2-3/h3-6,10-11,13-14H,2,7-9,12,15-22H2,1H3;1H3
InChIKeyTVSHOHUPOUYMLZ-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.80
Rot. Bonds11

About acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine

acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (PubChem CID 70243203) has the molecular formula C30H40F2N2 and a molecular weight of 466.66 g/mol. Its IUPAC name is acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
PubChem CID70243203
Molecular FormulaC30H40F2N2
Molecular Weight466.66 g/mol
Exact Mass466.32
IUPAC Nameacetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1c(C2(F)CCC2)cccc1C1(F)CCC1)CCc1ccccc1
InChIInChI=1S/C28H37F2N.C2H3N/c1-2-20-31(22-15-23-10-4-3-5-11-23)21-7-12-24-25(27(29)16-8-17-27)13-6-14-26(24)28(30)18-9-19-28;1-2-3/h3-6,10-11,13-14H,2,7-9,12,15-22H2,1H3;1H3
InChIKeyTVSHOHUPOUYMLZ-UHFFFAOYSA-N
XLogP7.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70241812
acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241353
1-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70242614
N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241867
2-[2-phenylethyl(propyl)amino]acetonitrile
CID 55206924
acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243785
1-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
CID 70243009
acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243871
acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70238921
acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242835
N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
CID 70243706

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The IUPAC name of acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (CID 70243203) is acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.
What is the SMILES notation for acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The canonical SMILES for acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is CC#N.CCCN(CCCc1c(C2(F)CCC2)cccc1C1(F)CCC1)CCc1ccccc1.
What is the InChIKey of acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The InChIKey is TVSHOHUPOUYMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N.C2H3N/c1-2-20-31(22-15-23-10-4-3-5-11-23)21-7-12-24-25(27(29)16-8-17-27)13-6-14-26(24)28(30)18-9-19-28;1-2-3/h3-6,10-11,13-14H,2,7-9,12,15-22H2,1H3;1H3.
What are the key properties of acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine has a molecular weight of 466.66 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is sourced from PubChem (CID 70243203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).