4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal

C17H18F3N3O2 — CID 58970299

IUPAC4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal
SMILESCCc1cnc(N(CCCC=O)c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C17H18F3N3O2/c1-2-13-11-21-16(22-12-13)23(9-3-4-10-24)14-5-7-15(8-6-14)25-17(18,19)20/h5-8,10-12H,2-4,9H2,1H3
InChIKeyTVHIBVAPFDEBIK-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.05
Rot. Bonds8

About 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal

4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal (PubChem CID 58970299) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal.

Molecular Properties

Compound Name4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal
PubChem CID58970299
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal
SMILESCCc1cnc(N(CCCC=O)c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C17H18F3N3O2/c1-2-13-11-21-16(22-12-13)23(9-3-4-10-24)14-5-7-15(8-6-14)25-17(18,19)20/h5-8,10-12H,2-4,9H2,1H3
InChIKeyTVHIBVAPFDEBIK-UHFFFAOYSA-N
XLogP4.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 58970347
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
N-ethyl-4,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 4111851
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
CID 86639938
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
CID 10174492
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
3-ethyl-6-(trifluoromethoxy)quinoline
CID 163899089
[2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetyl] 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoate
CID 91261193
N-chloro-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 145273685

Frequently Asked Questions

What is the IUPAC name of 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal?
The IUPAC name of 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal (CID 58970299) is 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal.
What is the SMILES notation for 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal?
The canonical SMILES for 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal is CCc1cnc(N(CCCC=O)c2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal?
The InChIKey is TVHIBVAPFDEBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-13-11-21-16(22-12-13)23(9-3-4-10-24)14-5-7-15(8-6-14)25-17(18,19)20/h5-8,10-12H,2-4,9H2,1H3.
What are the key properties of 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal?
4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal has a molecular weight of 353.34 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal is sourced from PubChem (CID 58970299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).