2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol

C6H6ClF2NOS — CID 130632621

IUPAC2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol
SMILESCc1cc(C(O)C(F)(F)Cl)sn1
InChIInChI=1S/C6H6ClF2NOS/c1-3-2-4(12-10-3)5(11)6(7,8)9/h2,5,11H,1H3
InChIKeyBRHWNTJMCRVHBO-UHFFFAOYSA-N
MW213.64 g/mol
LogP2.32
Rot. Bonds2

About 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol

2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol (PubChem CID 130632621) has the molecular formula C6H6ClF2NOS and a molecular weight of 213.64 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol
PubChem CID130632621
Molecular FormulaC6H6ClF2NOS
Molecular Weight213.64 g/mol
Exact Mass212.98
IUPAC Name2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol
SMILESCc1cc(C(O)C(F)(F)Cl)sn1
InChIInChI=1S/C6H6ClF2NOS/c1-3-2-4(12-10-3)5(11)6(7,8)9/h2,5,11H,1H3
InChIKeyBRHWNTJMCRVHBO-UHFFFAOYSA-N
XLogP2.32
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-(Trifluoromethyl)isothiazol-5-yl)methanol
CID 130670799
1-(5-Methyl-1,2-thiazol-3-yl)ethanol
CID 45085688
(1R)-2,2,2-trifluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol
CID 130991631
3-Ethyl-5-isothiazolemethanol
CID 89816508
(1S)-1-(3-chloro-1,2-thiazol-5-yl)ethanol
CID 118508131
1-(3-Chloro-1,2-thiazol-5-yl)ethanol
CID 118508259
5-(1-Hydroxyethyl)-1,2-thiazole-3-carbonitrile
CID 82416630
Hydroxy(3-methyl-1,2-thiazol-5-yl)acetonitrile
CID 130132662
1-Chloro-3-(3-methyl-1,2-thiazol-5-yl)propan-2-ol
CID 130654817
1-(3-Methyl-1,2-thiazol-5-yl)but-3-en-1-ol
CID 131107624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol?
The IUPAC name of 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol (CID 130632621) is 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol?
The canonical SMILES for 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol is Cc1cc(C(O)C(F)(F)Cl)sn1.
What is the InChIKey of 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol?
The InChIKey is BRHWNTJMCRVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF2NOS/c1-3-2-4(12-10-3)5(11)6(7,8)9/h2,5,11H,1H3.
What are the key properties of 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol?
2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol has a molecular weight of 213.64 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-1-(3-methyl-1,2-thiazol-5-yl)ethanol is sourced from PubChem (CID 130632621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).