N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide

C16H19ClF5NOS — CID 162509785

IUPACN-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(F)c(Cl)c1F)C1CC(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF5NOS/c1-15(2,3)25(24)23-14(8-6-9(7-8)16(20,21)22)10-4-5-11(18)12(17)13(10)19/h4-5,8-9,14,23H,6-7H2,1-3H3
InChIKeyMRFMUOLXOFJZDZ-UHFFFAOYSA-N
MW403.84 g/mol
LogP5.30
Rot. Bonds4

About N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide

N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162509785) has the molecular formula C16H19ClF5NOS and a molecular weight of 403.84 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID162509785
Molecular FormulaC16H19ClF5NOS
Molecular Weight403.84 g/mol
Exact Mass403.08
IUPAC NameN-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(F)c(Cl)c1F)C1CC(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF5NOS/c1-15(2,3)25(24)23-14(8-6-9(7-8)16(20,21)22)10-4-5-11(18)12(17)13(10)19/h4-5,8-9,14,23H,6-7H2,1-3H3
InChIKeyMRFMUOLXOFJZDZ-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.84
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 11483827
N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134920343
(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 135006846
(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
CID 139093252
(S)-N-((R)-1-(4-chloro-2-fluorophenyl)ethyl)-2-methylpropane-2-sulfinamide
CID 57781961
N-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 57781973
(R)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 58109223
(R)-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 58109607
2-Methyl-propane-2-sulfinic acid [1-(4-chloro-phenyl)-3-(4-trifluoromethyl-phenyl)-propyl]-amide
CID 59553654
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 66856420
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 66856990
(R)-2-Methyl-propane-2-sulfinic acid [(S)-1-(4-chloro-3,5-dimethyl-phenyl)-2,2,2-trifluoro-ethyl]-amide
CID 67345793

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide (CID 162509785) is N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(c1ccc(F)c(Cl)c1F)C1CC(C(F)(F)F)C1.
What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MRFMUOLXOFJZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF5NOS/c1-15(2,3)25(24)23-14(8-6-9(7-8)16(20,21)22)10-4-5-11(18)12(17)13(10)19/h4-5,8-9,14,23H,6-7H2,1-3H3.
What are the key properties of N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide?
N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 403.84 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162509785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).