acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine

C27H35F3N2 — CID 70243107

IUPACacetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(C)CCc1ccc(C2CC2C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N.C2H3N/c1-3-16-29(17-15-20-7-5-4-6-8-20)19(2)9-10-21-11-13-22(14-12-21)23-18-24(23)25(26,27)28;1-2-3/h4-8,11-14,19,23-24H,3,9-10,15-18H2,1-2H3;1H3
InChIKeyKCBZLMZLAGXBRR-UHFFFAOYSA-N
MW444.59 g/mol
LogP7.16
Rot. Bonds10

About acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine

acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine (PubChem CID 70243107) has the molecular formula C27H35F3N2 and a molecular weight of 444.59 g/mol. Its IUPAC name is acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
PubChem CID70243107
Molecular FormulaC27H35F3N2
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Nameacetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(C)CCc1ccc(C2CC2C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N.C2H3N/c1-3-16-29(17-15-20-7-5-4-6-8-20)19(2)9-10-21-11-13-22(14-12-21)23-18-24(23)25(26,27)28;1-2-3/h4-8,11-14,19,23-24H,3,9-10,15-18H2,1-2H3;1H3
InChIKeyKCBZLMZLAGXBRR-UHFFFAOYSA-N
XLogP7.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine?
The IUPAC name of acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine (CID 70243107) is acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine.
What is the SMILES notation for acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine?
The canonical SMILES for acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine is CC#N.CCCN(CCc1ccccc1)C(C)CCc1ccc(C2CC2C(F)(F)F)cc1.
What is the InChIKey of acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine?
The InChIKey is KCBZLMZLAGXBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N.C2H3N/c1-3-16-29(17-15-20-7-5-4-6-8-20)19(2)9-10-21-11-13-22(14-12-21)23-18-24(23)25(26,27)28;1-2-3/h4-8,11-14,19,23-24H,3,9-10,15-18H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine?
acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine has a molecular weight of 444.59 g/mol, XLogP of 7.16, 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-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine is sourced from PubChem (CID 70243107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).