3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

C29H22Cl2F10N6O2S — CID 157473340

IUPAC3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(Nc2ccc(F)c(Cl)c2F)nc(C(F)(F)F)cc1=O.C=CCn1c(SC)nc(C(F)(F)F)cc1=O.Nc1ccc(F)c(Cl)c1F
InChIInChI=1S/C14H9ClF5N3O.C9H9F3N2OS.C6H4ClF2N/c1-2-5-23-10(24)6-9(14(18,19)20)22-13(23)21-8-4-3-7(16)11(15)12(8)17;1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2;7-5-3(8)1-2-4(10)6(5)9/h2-4,6H,1,5H2,(H,21,22);3,5H,1,4H2,2H3;1-2H,10H2
InChIKeyBVHKDYWOJFYIQH-UHFFFAOYSA-N
MW779.49 g/mol
LogP8.49
Rot. Bonds7

About 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 157473340) has the molecular formula C29H22Cl2F10N6O2S and a molecular weight of 779.49 g/mol. Its IUPAC name is 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID157473340
Molecular FormulaC29H22Cl2F10N6O2S
Molecular Weight779.49 g/mol
Exact Mass778.07
IUPAC Name3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(Nc2ccc(F)c(Cl)c2F)nc(C(F)(F)F)cc1=O.C=CCn1c(SC)nc(C(F)(F)F)cc1=O.Nc1ccc(F)c(Cl)c1F
InChIInChI=1S/C14H9ClF5N3O.C9H9F3N2OS.C6H4ClF2N/c1-2-5-23-10(24)6-9(14(18,19)20)22-13(23)21-8-4-3-7(16)11(15)12(8)17;1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2;7-5-3(8)1-2-4(10)6(5)9/h2-4,6H,1,5H2,(H,21,22);3,5H,1,4H2,2H3;1-2H,10H2
InChIKeyBVHKDYWOJFYIQH-UHFFFAOYSA-N
XLogP8.49
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.49
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1488416
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1488409
ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 1488408
6-(4-methylphenyl)-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 132531741
2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 18549221
2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907719
2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907499
2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907501
2-methyl-1-prop-2-enyl-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-one
CID 144837780
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-1-prop-2-enylimidazol-2-amine
CID 106557210
ethyl 2-[2-chloro-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
CID 139934272
2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907662

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (CID 157473340) is 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is C=CCn1c(Nc2ccc(F)c(Cl)c2F)nc(C(F)(F)F)cc1=O.C=CCn1c(SC)nc(C(F)(F)F)cc1=O.Nc1ccc(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is BVHKDYWOJFYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF5N3O.C9H9F3N2OS.C6H4ClF2N/c1-2-5-23-10(24)6-9(14(18,19)20)22-13(23)21-8-4-3-7(16)11(15)12(8)17;1-3-4-14-7(15)5-6(9(10,11)12)13-8(14)16-2;7-5-3(8)1-2-4(10)6(5)9/h2-4,6H,1,5H2,(H,21,22);3,5H,1,4H2,2H3;1-2H,10H2.
What are the key properties of 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 779.49 g/mol, XLogP of 8.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 157473340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).