acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine

C28H37F3N2 — CID 70242661

IUPACacetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2(C(F)(F)F)CC2)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C26H34F3N.C2H3N/c1-4-24(30(20(2)3)19-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)25(17-18-25)26(27,28)29;1-2-3/h5-11,13-14,20,24H,4,12,15-19H2,1-3H3;1H3
InChIKeyZBTHHDNGZKWJCA-UHFFFAOYSA-N
MW458.61 g/mol
LogP7.47
Rot. Bonds10

About acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine

acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine (PubChem CID 70242661) has the molecular formula C28H37F3N2 and a molecular weight of 458.61 g/mol. Its IUPAC name is acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine
PubChem CID70242661
Molecular FormulaC28H37F3N2
Molecular Weight458.61 g/mol
Exact Mass458.29
IUPAC Nameacetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2(C(F)(F)F)CC2)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C26H34F3N.C2H3N/c1-4-24(30(20(2)3)19-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)25(17-18-25)26(27,28)29;1-2-3/h5-11,13-14,20,24H,4,12,15-19H2,1-3H3;1H3
InChIKeyZBTHHDNGZKWJCA-UHFFFAOYSA-N
XLogP7.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70244106
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242993
1-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70241618
1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242599
2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
CID 154428308
acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242722
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238961
acetonitrile;N-benzyl-4-[4-(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
CID 70243718
acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70241659
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
N-(2-phenylethyl)-N-propan-2-yl-4-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70241839

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine?
The IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine (CID 70242661) is acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine.
What is the SMILES notation for acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine?
The canonical SMILES for acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine is CC#N.CCC(CCc1ccc(C2(C(F)(F)F)CC2)cc1)N(CCc1ccccc1)C(C)C.
What is the InChIKey of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine?
The InChIKey is ZBTHHDNGZKWJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N.C2H3N/c1-4-24(30(20(2)3)19-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)25(17-18-25)26(27,28)29;1-2-3/h5-11,13-14,20,24H,4,12,15-19H2,1-3H3;1H3.
What are the key properties of acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine?
acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine has a molecular weight of 458.61 g/mol, XLogP of 7.47, 10 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-propan-2-yl-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pentan-3-amine is sourced from PubChem (CID 70242661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).