3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal

C14H18F3N3O — CID 175997049

IUPAC3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal
SMILESO=CCCNc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12-10-11(19-4-1-9-21)2-3-13(12)20-7-5-18-6-8-20/h2-3,9-10,18-19H,1,4-8H2
InChIKeyWVVDYWSPWQTEFQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.12
Rot. Bonds5

About 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal

3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal (PubChem CID 175997049) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal.

Molecular Properties

Compound Name3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal
PubChem CID175997049
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal
SMILESO=CCCNc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12-10-11(19-4-1-9-21)2-3-13(12)20-7-5-18-6-8-20/h2-3,9-10,18-19H,1,4-8H2
InChIKeyWVVDYWSPWQTEFQ-UHFFFAOYSA-N
XLogP2.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
1-[4-methyl-2-(trifluoromethyl)phenyl]piperazine
CID 21363835
4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride
CID 71539599
1-[4-(1-fluoroethyl)-2-(trifluoromethyl)phenyl]piperazine
CID 115051073
3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one
CID 170945821
N-ethyl-3-fluoro-4-piperazin-1-ylaniline
CID 70934986
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543127
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167174425
1-[2,5-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 130454922
1-[3-(trifluoromethyl)-4-pyridinyl]piperazine;trihydrochloride
CID 86593827
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109

Frequently Asked Questions

What is the IUPAC name of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal?
The IUPAC name of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal (CID 175997049) is 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal.
What is the SMILES notation for 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal?
The canonical SMILES for 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal is O=CCCNc1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal?
The InChIKey is WVVDYWSPWQTEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)12-10-11(19-4-1-9-21)2-3-13(12)20-7-5-18-6-8-20/h2-3,9-10,18-19H,1,4-8H2.
What are the key properties of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal?
3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal has a molecular weight of 301.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal is sourced from PubChem (CID 175997049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).