4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide

C13H11Cl2F3N2OS — CID 123985293

IUPAC4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide
SMILESCC(CCc1ccc(Cl)c(N=C=S)c1Cl)(C(N)=O)C(F)(F)F
InChIInChI=1S/C13H11Cl2F3N2OS/c1-12(11(19)21,13(16,17)18)5-4-7-2-3-8(14)10(9(7)15)20-6-22/h2-3H,4-5H2,1H3,(H2,19,21)
InChIKeyDNSUDIOKELNYID-UHFFFAOYSA-N
MW371.21 g/mol
LogP4.71
Rot. Bonds5

About 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide

4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide (PubChem CID 123985293) has the molecular formula C13H11Cl2F3N2OS and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide
PubChem CID123985293
Molecular FormulaC13H11Cl2F3N2OS
Molecular Weight371.21 g/mol
Exact Mass369.99
IUPAC Name4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide
SMILESCC(CCc1ccc(Cl)c(N=C=S)c1Cl)(C(N)=O)C(F)(F)F
InChIInChI=1S/C13H11Cl2F3N2OS/c1-12(11(19)21,13(16,17)18)5-4-7-2-3-8(14)10(9(7)15)20-6-22/h2-3H,4-5H2,1H3,(H2,19,21)
InChIKeyDNSUDIOKELNYID-UHFFFAOYSA-N
XLogP4.71
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide
CID 123198314
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
3-[4-chloro-3-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]-2,2-dimethylpropanamide
CID 91180065
3,3-bis(4-chlorophenyl)-2-fluoro-2-(hydroxymethyl)butanamide
CID 57226302
2,3-dichloro-4-ethylbenzamide
CID 67592769
ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate
CID 58488980
N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 86646336
2-chloro-3-(2-chloro-5-methylphenyl)propanamide
CID 107627819
3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal
CID 117329588
3-amino-1-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592914
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125
4-chloro-1-ethyl-2-isothiocyanatobenzene
CID 54027163

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide?
The IUPAC name of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide (CID 123985293) is 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide.
What is the SMILES notation for 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide?
The canonical SMILES for 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide is CC(CCc1ccc(Cl)c(N=C=S)c1Cl)(C(N)=O)C(F)(F)F.
What is the InChIKey of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide?
The InChIKey is DNSUDIOKELNYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N2OS/c1-12(11(19)21,13(16,17)18)5-4-7-2-3-8(14)10(9(7)15)20-6-22/h2-3H,4-5H2,1H3,(H2,19,21).
What are the key properties of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide?
4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide has a molecular weight of 371.21 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-methyl-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 123985293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).