2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide

C11H11ClF3NOS — CID 103369023

IUPAC2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1cc(Cl)ccc1OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H11ClF3NOS/c1-6-4-7(12)2-3-9(6)17-5-8(10(16)18)11(13,14)15/h2-4,8H,5H2,1H3,(H2,16,18)
InChIKeyFRKTYGZURHTPGA-UHFFFAOYSA-N
MW297.73 g/mol
LogP3.49
Rot. Bonds4

About 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide

2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369023) has the molecular formula C11H11ClF3NOS and a molecular weight of 297.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369023
Molecular FormulaC11H11ClF3NOS
Molecular Weight297.73 g/mol
Exact Mass297.02
IUPAC Name2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1cc(Cl)ccc1OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H11ClF3NOS/c1-6-4-7(12)2-3-9(6)17-5-8(10(16)18)11(13,14)15/h2-4,8H,5H2,1H3,(H2,16,18)
InChIKeyFRKTYGZURHTPGA-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
CID 103369133
3-(4-chloro-2-methylphenoxy)-N'-hydroxy-2-methylpropanimidamide
CID 43368325
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
CID 2777433
3-(4-chloro-2-methylphenoxy)-2-ethoxypropan-1-amine
CID 63069683
3-[(4-chloro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 62894995
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
2-[(2-chloro-4-methylphenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370450
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide (CID 103369023) is 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide is Cc1cc(Cl)ccc1OCC(C(N)=S)C(F)(F)F.
What is the InChIKey of 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is FRKTYGZURHTPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NOS/c1-6-4-7(12)2-3-9(6)17-5-8(10(16)18)11(13,14)15/h2-4,8H,5H2,1H3,(H2,16,18).
What are the key properties of 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 297.73 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).