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

C24H30F2N2 — CID 70241157

IUPACacetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
SMILESCC#N.CC(CCc1ccc(C2CC(F)C2F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C22H27F2N.C2H3N/c1-16(25(2)15-18-6-4-3-5-7-18)8-9-17-10-12-19(13-11-17)20-14-21(23)22(20)24;1-2-3/h3-7,10-13,16,20-22H,8-9,14-15H2,1-2H3;1H3
InChIKeyNSADSCIKTJAJRH-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.83
Rot. Bonds7

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

acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine (PubChem CID 70241157) has the molecular formula C24H30F2N2 and a molecular weight of 384.51 g/mol. Its IUPAC name is acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
PubChem CID70241157
Molecular FormulaC24H30F2N2
Molecular Weight384.51 g/mol
Exact Mass384.24
IUPAC Nameacetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
SMILESCC#N.CC(CCc1ccc(C2CC(F)C2F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C22H27F2N.C2H3N/c1-16(25(2)15-18-6-4-3-5-7-18)8-9-17-10-12-19(13-11-17)20-14-21(23)22(20)24;1-2-3/h3-7,10-13,16,20-22H,8-9,14-15H2,1-2H3;1H3
InChIKeyNSADSCIKTJAJRH-UHFFFAOYSA-N
XLogP5.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 70243158
N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-propylbutan-2-amine
CID 70238656
acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70244167
N-benzyl-1-[4-(2,3-difluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241311
acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70241896
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260
acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
CID 70241384

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine?
The IUPAC name of acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine (CID 70241157) is acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine.
What is the SMILES notation for acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine?
The canonical SMILES for acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine is CC#N.CC(CCc1ccc(C2CC(F)C2F)cc1)N(C)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine?
The InChIKey is NSADSCIKTJAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N.C2H3N/c1-16(25(2)15-18-6-4-3-5-7-18)8-9-17-10-12-19(13-11-17)20-14-21(23)22(20)24;1-2-3/h3-7,10-13,16,20-22H,8-9,14-15H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine?
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine has a molecular weight of 384.51 g/mol, XLogP of 5.83, 7 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-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine is sourced from PubChem (CID 70241157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).