acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine

C30H41F3N2 — CID 70242722

IUPACacetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(CC)CCc1ccc(C2CCCC2C(F)(F)F)cc1
InChIInChI=1S/C28H38F3N.C2H3N/c1-3-20-32(21-19-22-9-6-5-7-10-22)25(4-2)18-15-23-13-16-24(17-14-23)26-11-8-12-27(26)28(29,30)31;1-2-3/h5-7,9-10,13-14,16-17,25-27H,3-4,8,11-12,15,18-21H2,1-2H3;1H3
InChIKeyJUBCIUCYBQERJB-UHFFFAOYSA-N
MW486.67 g/mol
LogP8.33
Rot. Bonds11

About acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine

acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine (PubChem CID 70242722) has the molecular formula C30H41F3N2 and a molecular weight of 486.67 g/mol. Its IUPAC name is acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
PubChem CID70242722
Molecular FormulaC30H41F3N2
Molecular Weight486.67 g/mol
Exact Mass486.32
IUPAC Nameacetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(CC)CCc1ccc(C2CCCC2C(F)(F)F)cc1
InChIInChI=1S/C28H38F3N.C2H3N/c1-3-20-32(21-19-22-9-6-5-7-10-22)25(4-2)18-15-23-13-16-24(17-14-23)26-11-8-12-27(26)28(29,30)31;1-2-3/h5-7,9-10,13-14,16-17,25-27H,3-4,8,11-12,15,18-21H2,1-2H3;1H3
InChIKeyJUBCIUCYBQERJB-UHFFFAOYSA-N
XLogP8.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70244106
acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
CID 70243681
acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70239066
acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
CID 70243107
N-(2-phenylethyl)-N-propan-2-yl-4-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70241839
N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70242553
acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70241070
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70238921
1-[4-(2-chlorocyclopropyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70242485
N-(2-phenylethyl)-N-propan-2-yl-3-[4-[2-(trifluoromethyl)cyclobutyl]phenyl]propan-1-amine
CID 70242679
N-(2-phenylethyl)-N-propyl-4-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]butan-2-amine
CID 70243226

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine (CID 70242722) is acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine.
What is the SMILES notation for acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The canonical SMILES for acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine is CC#N.CCCN(CCc1ccccc1)C(CC)CCc1ccc(C2CCCC2C(F)(F)F)cc1.
What is the InChIKey of acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
The InChIKey is JUBCIUCYBQERJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N.C2H3N/c1-3-20-32(21-19-22-9-6-5-7-10-22)25(4-2)18-15-23-13-16-24(17-14-23)26-11-8-12-27(26)28(29,30)31;1-2-3/h5-7,9-10,13-14,16-17,25-27H,3-4,8,11-12,15,18-21H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine?
acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine has a molecular weight of 486.67 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine is sourced from PubChem (CID 70242722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).