acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

C26H32F2N2 — CID 70238444

IUPACacetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2(F)CC2)c(C2(F)CC2)c1)CCc1ccccc1
InChIInChI=1S/C24H29F2N.C2H3N/c1-27(17-11-19-6-3-2-4-7-19)16-5-8-20-9-10-21(23(25)12-13-23)22(18-20)24(26)14-15-24;1-2-3/h2-4,6-7,9-10,18H,5,8,11-17H2,1H3;1H3
InChIKeyDCDANBFHNLRCHL-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.24
Rot. Bonds9

About acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (PubChem CID 70238444) has the molecular formula C26H32F2N2 and a molecular weight of 410.55 g/mol. Its IUPAC name is acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Nameacetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
PubChem CID70238444
Molecular FormulaC26H32F2N2
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Nameacetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCC#N.CN(CCCc1ccc(C2(F)CC2)c(C2(F)CC2)c1)CCc1ccccc1
InChIInChI=1S/C24H29F2N.C2H3N/c1-27(17-11-19-6-3-2-4-7-19)16-5-8-20-9-10-21(23(25)12-13-23)22(18-20)24(26)14-15-24;1-2-3/h2-4,6-7,9-10,18H,5,8,11-17H2,1H3;1H3
InChIKeyDCDANBFHNLRCHL-UHFFFAOYSA-N
XLogP6.24
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 ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (CID 70238444) is acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is CC#N.CN(CCCc1ccc(C2(F)CC2)c(C2(F)CC2)c1)CCc1ccccc1.
What is the InChIKey of acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The InChIKey is DCDANBFHNLRCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N.C2H3N/c1-27(17-11-19-6-3-2-4-7-19)16-5-8-20-9-10-21(23(25)12-13-23)22(18-20)24(26)14-15-24;1-2-3/h2-4,6-7,9-10,18H,5,8,11-17H2,1H3;1H3.
What are the key properties of acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine has a molecular weight of 410.55 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 70238444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).