(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide

C15H15ClF5NOS — CID 172729464

IUPAC(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C(c1ccc(F)c(Cl)c1F)[C@@H]1C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15ClF5NOS/c1-14(2,3)24(23)22-13(8-6-9(8)15(19,20)21)7-4-5-10(17)11(16)12(7)18/h4-5,8-9H,6H2,1-3H3/t8-,9-,24-/m1/s1
InChIKeyHPCWYUDHDHKIDX-SECOCPKTSA-N
MW387.80 g/mol
LogP5.07
Rot. Bonds3

About (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide

(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 172729464) has the molecular formula C15H15ClF5NOS and a molecular weight of 387.80 g/mol. Its IUPAC name is (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID172729464
Molecular FormulaC15H15ClF5NOS
Molecular Weight387.80 g/mol
Exact Mass387.05
IUPAC Name(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C(c1ccc(F)c(Cl)c1F)[C@@H]1C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15ClF5NOS/c1-14(2,3)24(23)22-13(8-6-9(8)15(19,20)21)7-4-5-10(17)11(16)12(7)18/h4-5,8-9H,6H2,1-3H3/t8-,9-,24-/m1/s1
InChIKeyHPCWYUDHDHKIDX-SECOCPKTSA-N
XLogP5.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.80
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[1-(2-chloro-3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86732268
(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclopentyl]methanone
CID 166045484
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
3-chloro-2,4-difluoro-N-hydroxybenzenecarboximidoyl chloride
CID 140772329
(R)-N-[1-(3-amino-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 152664377
(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 155265401
(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone
CID 167436532
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
(NZ,R)-N-[2,2-difluoro-1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 121324402
3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
CID 171482133
(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 167527880
N-[1-(3-bromo-2,6-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86715733

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide (CID 172729464) is (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=C(c1ccc(F)c(Cl)c1F)[C@@H]1C[C@H]1C(F)(F)F.
What is the InChIKey of (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HPCWYUDHDHKIDX-SECOCPKTSA-N. The full InChI is InChI=1S/C15H15ClF5NOS/c1-14(2,3)24(23)22-13(8-6-9(8)15(19,20)21)7-4-5-10(17)11(16)12(7)18/h4-5,8-9H,6H2,1-3H3/t8-,9-,24-/m1/s1.
What are the key properties of (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 387.80 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172729464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).