acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine

C26H32F2N2 — CID 70238866

IUPACacetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
SMILESCC#N.CCN(CCCc1ccc(C2(F)CC2)c(C2(F)CC2)c1)Cc1ccccc1
InChIInChI=1S/C24H29F2N.C2H3N/c1-2-27(18-20-7-4-3-5-8-20)16-6-9-19-10-11-21(23(25)12-13-23)22(17-19)24(26)14-15-24;1-2-3/h3-5,7-8,10-11,17H,2,6,9,12-16,18H2,1H3;1H3
InChIKeyIBQOSFQTDZSGCN-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.59
Rot. Bonds9

About acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine

acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine (PubChem CID 70238866) has the molecular formula C26H32F2N2 and a molecular weight of 410.55 g/mol. Its IUPAC name is acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
PubChem CID70238866
Molecular FormulaC26H32F2N2
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Nameacetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
SMILESCC#N.CCN(CCCc1ccc(C2(F)CC2)c(C2(F)CC2)c1)Cc1ccccc1
InChIInChI=1S/C24H29F2N.C2H3N/c1-2-27(18-20-7-4-3-5-8-20)16-6-9-19-10-11-21(23(25)12-13-23)22(17-19)24(26)14-15-24;1-2-3/h3-5,7-8,10-11,17H,2,6,9,12-16,18H2,1H3;1H3
InChIKeyIBQOSFQTDZSGCN-UHFFFAOYSA-N
XLogP6.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70238444
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243808
N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
CID 70238723
N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241353
N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
CID 70243706
acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243871
N-benzyl-N-ethyl-3-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]propan-1-amine
CID 70244102
acetonitrile;N-benzyl-4-[4-(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
CID 70243718
N-benzyl-N-ethyl-3-[4-(2-fluorocyclopentyl)phenyl]propan-1-amine
CID 70244066

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine (CID 70238866) is acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine is CC#N.CCN(CCCc1ccc(C2(F)CC2)c(C2(F)CC2)c1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine?
The InChIKey is IBQOSFQTDZSGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N.C2H3N/c1-2-27(18-20-7-4-3-5-8-20)16-6-9-19-10-11-21(23(25)12-13-23)22(17-19)24(26)14-15-24;1-2-3/h3-5,7-8,10-11,17H,2,6,9,12-16,18H2,1H3;1H3.
What are the key properties of acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine?
acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine has a molecular weight of 410.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 70238866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).