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

C25H33FN2 — CID 70243217

IUPACacetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2CCCCC2F)cc1)Cc1ccccc1
InChIInChI=1S/C23H30FN.C2H3N/c1-25(18-20-8-3-2-4-9-20)17-7-10-19-13-15-21(16-14-19)22-11-5-6-12-23(22)24;1-2-3/h2-4,8-9,13-16,22-23H,5-7,10-12,17-18H2,1H3;1H3
InChIKeyYFQSMKNWOJSUKJ-UHFFFAOYSA-N
MW380.55 g/mol
LogP6.28
Rot. Bonds7

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

acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine (PubChem CID 70243217) has the molecular formula C25H33FN2 and a molecular weight of 380.55 g/mol. Its IUPAC name is acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
PubChem CID70243217
Molecular FormulaC25H33FN2
Molecular Weight380.55 g/mol
Exact Mass380.26
IUPAC Nameacetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2CCCCC2F)cc1)Cc1ccccc1
InChIInChI=1S/C23H30FN.C2H3N/c1-25(18-20-8-3-2-4-9-20)17-7-10-19-13-15-21(16-14-19)22-11-5-6-12-23(22)24;1-2-3/h2-4,8-9,13-16,22-23H,5-7,10-12,17-18H2,1H3;1H3
InChIKeyYFQSMKNWOJSUKJ-UHFFFAOYSA-N
XLogP6.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine (CID 70243217) is acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine is CC#N.CN(CCCc1ccc(C2CCCCC2F)cc1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is YFQSMKNWOJSUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN.C2H3N/c1-25(18-20-8-3-2-4-9-20)17-7-10-19-13-15-21(16-14-19)22-11-5-6-12-23(22)24;1-2-3/h2-4,8-9,13-16,22-23H,5-7,10-12,17-18H2,1H3;1H3.
What are the key properties of acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine?
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 380.55 g/mol, XLogP of 6.28, 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-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 70243217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).