2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine

C18H28F3N3O — CID 20770582

IUPAC2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine
SMILESCCCOc1ccc(N2CCN(CCN(C)CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H28F3N3O/c1-3-14-25-17-6-4-16(5-7-17)24-12-10-23(11-13-24)9-8-22(2)15-18(19,20)21/h4-7H,3,8-15H2,1-2H3
InChIKeyDFBVOSCPAUXHBA-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.09
Rot. Bonds8

About 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine

2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine (PubChem CID 20770582) has the molecular formula C18H28F3N3O and a molecular weight of 359.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine
PubChem CID20770582
Molecular FormulaC18H28F3N3O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine
SMILESCCCOc1ccc(N2CCN(CCN(C)CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H28F3N3O/c1-3-14-25-17-6-4-16(5-7-17)24-12-10-23(11-13-24)9-8-22(2)15-18(19,20)21/h4-7H,3,8-15H2,1-2H3
InChIKeyDFBVOSCPAUXHBA-UHFFFAOYSA-N
XLogP3.09
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 167614379
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
2-[4-[2-(4-propoxyphenoxy)ethyl]piperazin-1-yl]pyrimidine
CID 86976676
2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine
CID 20770619
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-[4-propoxy-2-(trifluoromethyl)phenyl]-4-propylpiperazine
CID 20770576
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
CID 82888943
4-(4-butoxyphenyl)thiomorpholine
CID 69160292
N-ethyl-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanamine
CID 23540146
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine (CID 20770582) is 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine is CCCOc1ccc(N2CCN(CCN(C)CC(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine?
The InChIKey is DFBVOSCPAUXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O/c1-3-14-25-17-6-4-16(5-7-17)24-12-10-23(11-13-24)9-8-22(2)15-18(19,20)21/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine?
2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine has a molecular weight of 359.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine is sourced from PubChem (CID 20770582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).