acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine

C23H28F2N2 — CID 70243158

IUPACacetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2CC(F)C2F)cc1)Cc1ccccc1
InChIInChI=1S/C21H25F2N.C2H3N/c1-24(15-17-6-3-2-4-7-17)13-5-8-16-9-11-18(12-10-16)19-14-20(22)21(19)23;1-2-3/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3;1H3
InChIKeyGSARCMLRARRKRS-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.44
Rot. Bonds7

About acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine

acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine (PubChem CID 70243158) has the molecular formula C23H28F2N2 and a molecular weight of 370.49 g/mol. Its IUPAC name is acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
PubChem CID70243158
Molecular FormulaC23H28F2N2
Molecular Weight370.49 g/mol
Exact Mass370.22
IUPAC Nameacetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2CC(F)C2F)cc1)Cc1ccccc1
InChIInChI=1S/C21H25F2N.C2H3N/c1-24(15-17-6-3-2-4-7-17)13-5-8-16-9-11-18(12-10-16)19-14-20(22)21(19)23;1-2-3/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3;1H3
InChIKeyGSARCMLRARRKRS-UHFFFAOYSA-N
XLogP5.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243832
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217
acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70238882
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242607
3-[4-(2-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243797
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
CID 70241098
N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-propylbutan-2-amine
CID 70238656
3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243904
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
N-benzyl-1-[4-(2,3-difluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241311

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine (CID 70243158) is acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine is CC#N.CN(CCCc1ccc(C2CC(F)C2F)cc1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is GSARCMLRARRKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N.C2H3N/c1-24(15-17-6-3-2-4-7-17)13-5-8-16-9-11-18(12-10-16)19-14-20(22)21(19)23;1-2-3/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3;1H3.
What are the key properties of acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine?
acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 370.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 70243158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).