acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine

C25H32F2N2 — CID 70238882

IUPACacetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2C(F)CCCC2F)cc1)Cc1ccccc1
InChIInChI=1S/C23H29F2N.C2H3N/c1-26(17-19-7-3-2-4-8-19)16-6-9-18-12-14-20(15-13-18)23-21(24)10-5-11-22(23)25;1-2-3/h2-4,7-8,12-15,21-23H,5-6,9-11,16-17H2,1H3;1H3
InChIKeyJXNFZYYUKGSQOD-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.22
Rot. Bonds7

About acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine

acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine (PubChem CID 70238882) has the molecular formula C25H32F2N2 and a molecular weight of 398.54 g/mol. Its IUPAC name is acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
PubChem CID70238882
Molecular FormulaC25H32F2N2
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Nameacetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2C(F)CCCC2F)cc1)Cc1ccccc1
InChIInChI=1S/C23H29F2N.C2H3N/c1-26(17-19-7-3-2-4-8-19)16-6-9-18-12-14-20(15-13-18)23-21(24)10-5-11-22(23)25;1-2-3/h2-4,7-8,12-15,21-23H,5-6,9-11,16-17H2,1H3;1H3
InChIKeyJXNFZYYUKGSQOD-UHFFFAOYSA-N
XLogP6.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217
acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243785
acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 70243158
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70242715
N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70241789
N-benzyl-N-ethyl-3-[4-(2-fluorocyclopentyl)phenyl]propan-1-amine
CID 70244066
acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242835
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
CID 70241098
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
3-[4-(2-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243797

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine (CID 70238882) is acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine is CC#N.CN(CCCc1ccc(C2C(F)CCCC2F)cc1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is JXNFZYYUKGSQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N.C2H3N/c1-26(17-19-7-3-2-4-8-19)16-6-9-18-12-14-20(15-13-18)23-21(24)10-5-11-22(23)25;1-2-3/h2-4,7-8,12-15,21-23H,5-6,9-11,16-17H2,1H3;1H3.
What are the key properties of acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 398.54 g/mol, XLogP of 6.22, 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-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 70238882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).