2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal

C24H32F5N3O — CID 143617587

IUPAC2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal
SMILESCC(C)c1nc(C(F)(F)F)ccc1C=CCC=O.CCNC.CNc1c(F)cc(C)cc1F
InChIInChI=1S/C13H14F3NO.C8H9F2N.C3H9N/c1-9(2)12-10(5-3-4-8-18)6-7-11(17-12)13(14,15)16;1-5-3-6(9)8(11-2)7(10)4-5;1-3-4-2/h3,5-9H,4H2,1-2H3;3-4,11H,1-2H3;4H,3H2,1-2H3
InChIKeyKUVLQXRYCZLKEE-UHFFFAOYSA-N
MW473.53 g/mol
LogP6.37
Rot. Bonds6

About 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal

2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal (PubChem CID 143617587) has the molecular formula C24H32F5N3O and a molecular weight of 473.53 g/mol. Its IUPAC name is 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal.

Molecular Properties

Compound Name2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal
PubChem CID143617587
Molecular FormulaC24H32F5N3O
Molecular Weight473.53 g/mol
Exact Mass473.25
IUPAC Name2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal
SMILESCC(C)c1nc(C(F)(F)F)ccc1C=CCC=O.CCNC.CNc1c(F)cc(C)cc1F
InChIInChI=1S/C13H14F3NO.C8H9F2N.C3H9N/c1-9(2)12-10(5-3-4-8-18)6-7-11(17-12)13(14,15)16;1-5-3-6(9)8(11-2)7(10)4-5;1-3-4-2/h3,5-9H,4H2,1-2H3;3-4,11H,1-2H3;4H,3H2,1-2H3
InChIKeyKUVLQXRYCZLKEE-UHFFFAOYSA-N
XLogP6.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-N-[[6-[[4-(trifluoromethyl)anilino]methyl]pyridin-2-yl]methyl]aniline
CID 21130228
(2R)-2-[({6-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-yl}methyl)amino]-3-methylbutan-1-ol
CID 68312365
(2R)-2-[[3-fluoro-6-(4-fluorophenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312456
(2R)-2-[[3-fluoro-6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridin-2-yl]methylamino]-3-methylbutan-1-ol
CID 68312491
(2R)-2-[[6-(3,5-difluorophenyl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312520
(2R)-2-[[3-fluoro-6-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-yl]methylamino]-3-methylbutan-1-ol
CID 68312539
(2R)-2-[[3-fluoro-6-(3,4,5-trifluorophenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312553
(2R)-2-[[6-(3,4-difluorophenyl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312666
(2R)-2-[[3-fluoro-6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]methylamino]butan-1-ol
CID 68312672
(2R)-2-[[3-fluoro-6-(3-fluorophenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312753
(2R)-2-[[3-fluoro-6-(2,4,5-trifluorophenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312879
(2R)-2-[[3-fluoro-6-[1-(4-fluorophenyl)ethyl]-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312930

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal?
The IUPAC name of 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal (CID 143617587) is 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal.
What is the SMILES notation for 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal?
The canonical SMILES for 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal is CC(C)c1nc(C(F)(F)F)ccc1C=CCC=O.CCNC.CNc1c(F)cc(C)cc1F.
What is the InChIKey of 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal?
The InChIKey is KUVLQXRYCZLKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO.C8H9F2N.C3H9N/c1-9(2)12-10(5-3-4-8-18)6-7-11(17-12)13(14,15)16;1-5-3-6(9)8(11-2)7(10)4-5;1-3-4-2/h3,5-9H,4H2,1-2H3;3-4,11H,1-2H3;4H,3H2,1-2H3.
What are the key properties of 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal?
2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal has a molecular weight of 473.53 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N,4-dimethylaniline;N-methylethanamine;4-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]but-3-enal is sourced from PubChem (CID 143617587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).