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

C27H36F2N2 — CID 70241260

IUPACacetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CCC(F)C(F)C2)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C25H33F2N.C2H3N/c1-3-23(28(2)18-20-7-5-4-6-8-20)15-11-19-9-12-21(13-10-19)22-14-16-24(26)25(27)17-22;1-2-3/h4-10,12-13,22-25H,3,11,14-18H2,1-2H3;1H3
InChIKeyTVQBPFKRLQJFPG-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.00
Rot. Bonds8

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

acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine (PubChem CID 70241260) has the molecular formula C27H36F2N2 and a molecular weight of 426.60 g/mol. Its IUPAC name is acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
PubChem CID70241260
Molecular FormulaC27H36F2N2
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Nameacetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CCC(F)C(F)C2)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C25H33F2N.C2H3N/c1-3-23(28(2)18-20-7-5-4-6-8-20)15-11-19-9-12-21(13-10-19)22-14-16-24(26)25(27)17-22;1-2-3/h4-10,12-13,22-25H,3,11,14-18H2,1-2H3;1H3
InChIKeyTVQBPFKRLQJFPG-UHFFFAOYSA-N
XLogP7.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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

1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
CID 70243728
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
CID 70241384
acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
N-benzyl-4-[4-(3,4-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70238734
acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70244167
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242599
acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
CID 70243681

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine?
The IUPAC name of acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine (CID 70241260) is acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine.
What is the SMILES notation for acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine?
The canonical SMILES for acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine is CC#N.CCC(CCc1ccc(C2CCC(F)C(F)C2)cc1)N(C)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine?
The InChIKey is TVQBPFKRLQJFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N.C2H3N/c1-3-23(28(2)18-20-7-5-4-6-8-20)15-11-19-9-12-21(13-10-19)22-14-16-24(26)25(27)17-22;1-2-3/h4-10,12-13,22-25H,3,11,14-18H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine?
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine has a molecular weight of 426.60 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine is sourced from PubChem (CID 70241260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).