4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C13H20F3N3 — CID 90224007

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCN1CCN(CC2=C(C(F)(F)F)C=C(N)CC2)CC1
InChIInChI=1S/C13H20F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h8H,2-7,9,17H2,1H3
InChIKeyBSPPDQMQHQNPAS-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.73
Rot. Bonds2

About 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 90224007) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID90224007
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCN1CCN(CC2=C(C(F)(F)F)C=C(N)CC2)CC1
InChIInChI=1S/C13H20F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h8H,2-7,9,17H2,1H3
InChIKeyBSPPDQMQHQNPAS-UHFFFAOYSA-N
XLogP1.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine
CID 88905164
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
1-Methyl-4-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
CID 123679716
3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine
CID 134408941
3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine
CID 135269419
(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine
CID 138626041
(1Z,3E)-1-[1-methyl-4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-2H-pyridin-2-yl]-3-(trifluoromethyl)penta-1,3-dien-1-amine
CID 138626042
N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine
CID 139332591
4-(4-Ethylpiperazin-1-yl)-4-fluorocyclohexa-1,5-dien-1-amine
CID 140764211
1-[4-(4,4-Difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine
CID 141052870
4-[(4-Methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 141350612

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 90224007) is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is CN1CCN(CC2=C(C(F)(F)F)C=C(N)CC2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is BSPPDQMQHQNPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h8H,2-7,9,17H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 275.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 90224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).