methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

C16H10Cl2F4N2O2 — CID 3850728

IUPACmethyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C(=CNc1ccc(Cl)cc1F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl2F4N2O2/c1-26-15(25)10(7-23-13-3-2-9(17)5-12(13)19)14-11(18)4-8(6-24-14)16(20,21)22/h2-7,23H,1H3
InChIKeyABGYRGUSLOBLGX-UHFFFAOYSA-N
MW409.17 g/mol
LogP5.17
Rot. Bonds4

About methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (PubChem CID 3850728) has the molecular formula C16H10Cl2F4N2O2 and a molecular weight of 409.17 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
PubChem CID3850728
Molecular FormulaC16H10Cl2F4N2O2
Molecular Weight409.17 g/mol
Exact Mass408.01
IUPAC Namemethyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C(=CNc1ccc(Cl)cc1F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl2F4N2O2/c1-26-15(25)10(7-23-13-3-2-9(17)5-12(13)19)14-11(18)4-8(6-24-14)16(20,21)22/h2-7,23H,1H3
InChIKeyABGYRGUSLOBLGX-UHFFFAOYSA-N
XLogP5.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.17
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate
CID 3753340
methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3315143
methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 6517584
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate
CID 53396587
[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate
CID 3839688
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
2,4-dichloro-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline
CID 1486861
3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175305750
methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate
CID 4586234
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2,4-dichlorophenyl)methylidene]hydroxylamine
CID 3743948

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (CID 3850728) is methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is COC(=O)C(=CNc1ccc(Cl)cc1F)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is ABGYRGUSLOBLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F4N2O2/c1-26-15(25)10(7-23-13-3-2-9(17)5-12(13)19)14-11(18)4-8(6-24-14)16(20,21)22/h2-7,23H,1H3.
What are the key properties of methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 409.17 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 3850728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).