acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine

C27H36F2N2 — CID 70243040

IUPACacetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
SMILESCC#N.CCCN(Cc1ccccc1)C(C)CCc1ccc(C2CC(F)C(F)C2)cc1
InChIInChI=1S/C25H33F2N.C2H3N/c1-3-15-28(18-21-7-5-4-6-8-21)19(2)9-10-20-11-13-22(14-12-20)23-16-24(26)25(27)17-23;1-2-3/h4-8,11-14,19,23-25H,3,9-10,15-18H2,1-2H3;1H3
InChIKeyVTGZMIPEBOLYKK-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.00
Rot. Bonds9

About acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine

acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine (PubChem CID 70243040) has the molecular formula C27H36F2N2 and a molecular weight of 426.60 g/mol. Its IUPAC name is acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
PubChem CID70243040
Molecular FormulaC27H36F2N2
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Nameacetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
SMILESCC#N.CCCN(Cc1ccccc1)C(C)CCc1ccc(C2CC(F)C(F)C2)cc1
InChIInChI=1S/C25H33F2N.C2H3N/c1-3-15-28(18-21-7-5-4-6-8-21)19(2)9-10-20-11-13-22(14-12-20)23-16-24(26)25(27)17-23;1-2-3/h4-8,11-14,19,23-25H,3,9-10,15-18H2,1-2H3;1H3
InChIKeyVTGZMIPEBOLYKK-UHFFFAOYSA-N
XLogP7.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-[4-(3-fluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70242088
N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-propylbutan-2-amine
CID 70238656
N-benzyl-4-[4-(2-fluorocyclohexyl)phenyl]-N-propylbutan-2-amine
CID 70243837
acetonitrile;N-benzyl-4-[4-(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
CID 70243718
acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70242952
acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
CID 70243107
acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
CID 70243681
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine?
The IUPAC name of acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine (CID 70243040) is acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine.
What is the SMILES notation for acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine?
The canonical SMILES for acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine is CC#N.CCCN(Cc1ccccc1)C(C)CCc1ccc(C2CC(F)C(F)C2)cc1.
What is the InChIKey of acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine?
The InChIKey is VTGZMIPEBOLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N.C2H3N/c1-3-15-28(18-21-7-5-4-6-8-21)19(2)9-10-20-11-13-22(14-12-20)23-16-24(26)25(27)17-23;1-2-3/h4-8,11-14,19,23-25H,3,9-10,15-18H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine?
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine has a molecular weight of 426.60 g/mol, XLogP of 7.00, 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-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine is sourced from PubChem (CID 70243040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).