N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C12H14ClF4NOS — CID 86811599

IUPACN-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H14ClF4NOS/c1-11(2,3)20(19)18-10(12(15,16)17)7-4-5-9(14)8(13)6-7/h4-6,10,18H,1-3H3
InChIKeyMPLDQKWWOQENQW-UHFFFAOYSA-N
MW331.76 g/mol
LogP4.13
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 86811599) has the molecular formula C12H14ClF4NOS and a molecular weight of 331.76 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID86811599
Molecular FormulaC12H14ClF4NOS
Molecular Weight331.76 g/mol
Exact Mass331.04
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H14ClF4NOS/c1-11(2,3)20(19)18-10(12(15,16)17)7-4-5-9(14)8(13)6-7/h4-6,10,18H,1-3H3
InChIKeyMPLDQKWWOQENQW-UHFFFAOYSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 66604298
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CID 66604300
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CID 66604315
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CID 66604610

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 86811599) is N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(c1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MPLDQKWWOQENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4NOS/c1-11(2,3)20(19)18-10(12(15,16)17)7-4-5-9(14)8(13)6-7/h4-6,10,18H,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 331.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86811599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).