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

C26H34F2N2 — CID 70244193

IUPACacetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
SMILESCC#N.CC(CCc1ccc(C2C(F)CCCC2F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H31F2N.C2H3N/c1-18(27(2)17-20-7-4-3-5-8-20)11-12-19-13-15-21(16-14-19)24-22(25)9-6-10-23(24)26;1-2-3/h3-5,7-8,13-16,18,22-24H,6,9-12,17H2,1-2H3;1H3
InChIKeySPOPRDYRFGTAIO-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.61
Rot. Bonds7

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

acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine (PubChem CID 70244193) has the molecular formula C26H34F2N2 and a molecular weight of 412.57 g/mol. Its IUPAC name is acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
PubChem CID70244193
Molecular FormulaC26H34F2N2
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Nameacetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
SMILESCC#N.CC(CCc1ccc(C2C(F)CCCC2F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H31F2N.C2H3N/c1-18(27(2)17-20-7-4-3-5-8-20)11-12-19-13-15-21(16-14-19)24-22(25)9-6-10-23(24)26;1-2-3/h3-5,7-8,13-16,18,22-24H,6,9-12,17H2,1-2H3;1H3
InChIKeySPOPRDYRFGTAIO-UHFFFAOYSA-N
XLogP6.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70241896
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157
N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70241789
acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70238882
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70244167
acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243785
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-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
CID 70243681
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine?
The IUPAC name of acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine (CID 70244193) is acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine.
What is the SMILES notation for acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine?
The canonical SMILES for acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine is CC#N.CC(CCc1ccc(C2C(F)CCCC2F)cc1)N(C)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine?
The InChIKey is SPOPRDYRFGTAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N.C2H3N/c1-18(27(2)17-20-7-4-3-5-8-20)11-12-19-13-15-21(16-14-19)24-22(25)9-6-10-23(24)26;1-2-3/h3-5,7-8,13-16,18,22-24H,6,9-12,17H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine?
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine has a molecular weight of 412.57 g/mol, XLogP of 6.61, 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-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine is sourced from PubChem (CID 70244193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).