(E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one

C16H20ClF3N2O — CID 129144769

IUPAC(E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one
SMILESCCC(C)(C)CC(=O)/C(C)=C/Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H20ClF3N2O/c1-5-15(3,4)7-13(23)10(2)8-21-14-12(17)6-11(9-22-14)16(18,19)20/h6,8-9H,5,7H2,1-4H3,(H,21,22)/b10-8+
InChIKeyBZGPZYZYIXBATL-CSKARUKUSA-N
MW348.80 g/mol
LogP5.46
Rot. Bonds6

About (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one

(E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one (PubChem CID 129144769) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one
PubChem CID129144769
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name(E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one
SMILESCCC(C)(C)CC(=O)/C(C)=C/Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H20ClF3N2O/c1-5-15(3,4)7-13(23)10(2)8-21-14-12(17)6-11(9-22-14)16(18,19)20/h6,8-9H,5,7H2,1-4H3,(H,21,22)/b10-8+
InChIKeyBZGPZYZYIXBATL-CSKARUKUSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.80
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one with MolForge

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Related Compounds

3-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]amino}methylene)pentane-2,4-dione
CID 135408420
5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 2997562
(6-Amino-5-chloropyridin-3-yl)(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 49866040
N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)pivalamide
CID 885766
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropanamide
CID 2333297
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-oxobutanamide
CID 1483733
(2Z)-2-[[(5-chloropyridin-2-yl)amino]methylidene]cyclohexan-1-one
CID 2314011
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135521129
1-(2-Amino-5-chloropyridin-3-yl)-2,2,2-trifluoroethanone
CID 18187284
(E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one
CID 6361637
3-chloro-N-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 2463191

Frequently Asked Questions

What is the IUPAC name of (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one?
The IUPAC name of (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one (CID 129144769) is (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one.
What is the SMILES notation for (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one?
The canonical SMILES for (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one is CCC(C)(C)CC(=O)/C(C)=C/Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one?
The InChIKey is BZGPZYZYIXBATL-CSKARUKUSA-N. The full InChI is InChI=1S/C16H20ClF3N2O/c1-5-15(3,4)7-13(23)10(2)8-21-14-12(17)6-11(9-22-14)16(18,19)20/h6,8-9H,5,7H2,1-4H3,(H,21,22)/b10-8+.
What are the key properties of (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one?
(E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one has a molecular weight of 348.80 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one is sourced from PubChem (CID 129144769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).