N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C14H19ClF3NO2S — CID 67510510

IUPACN-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3NO2S/c1-9(19-22(20)13(2,3)4)10-5-6-12(11(15)7-10)21-8-14(16,17)18/h5-7,9,19H,8H2,1-4H3
InChIKeyZBJJUEBJLZMISC-UHFFFAOYSA-N
MW357.83 g/mol
LogP4.39
Rot. Bonds5

About N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 67510510) has the molecular formula C14H19ClF3NO2S and a molecular weight of 357.83 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID67510510
Molecular FormulaC14H19ClF3NO2S
Molecular Weight357.83 g/mol
Exact Mass357.08
IUPAC NameN-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3NO2S/c1-9(19-22(20)13(2,3)4)10-5-6-12(11(15)7-10)21-8-14(16,17)18/h5-7,9,19H,8H2,1-4H3
InChIKeyZBJJUEBJLZMISC-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67510508
2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
CID 121387225
2-methyl-N-[(1S)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]propane-2-sulfinamide
CID 135377649
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
CID 82954132
(S)-2-methyl-N-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134237967
2-methyl-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134229696
(R)-N-[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;sulfane
CID 158673447
(R)-N-[1-[6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67509758
N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163283842
N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-6-(2-oxopropyl)pyridine-4-carboxamide
CID 147481344
1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
CID 82790108
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 67510510) is N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide is CC(NS(=O)C(C)(C)C)c1ccc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZBJJUEBJLZMISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO2S/c1-9(19-22(20)13(2,3)4)10-5-6-12(11(15)7-10)21-8-14(16,17)18/h5-7,9,19H,8H2,1-4H3.
What are the key properties of N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 357.83 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67510510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).