3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol

C10H10ClF3O3 — CID 171862621

IUPAC3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H10ClF3O3/c11-5-8(15)9(16)6-2-1-3-7(4-6)17-10(12,13)14/h1-4,8-9,15-16H,5H2
InChIKeyGYXPGSWPBKSVFL-UHFFFAOYSA-N
MW270.63 g/mol
LogP2.22
Rot. Bonds4

About 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol

3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol (PubChem CID 171862621) has the molecular formula C10H10ClF3O3 and a molecular weight of 270.63 g/mol. Its IUPAC name is 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
PubChem CID171862621
Molecular FormulaC10H10ClF3O3
Molecular Weight270.63 g/mol
Exact Mass270.03
IUPAC Name3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H10ClF3O3/c11-5-8(15)9(16)6-2-1-3-7(4-6)17-10(12,13)14/h1-4,8-9,15-16H,5H2
InChIKeyGYXPGSWPBKSVFL-UHFFFAOYSA-N
XLogP2.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.63
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
CID 171862958
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol (CID 171862621) is 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol is OC(CCl)C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol?
The InChIKey is GYXPGSWPBKSVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O3/c11-5-8(15)9(16)6-2-1-3-7(4-6)17-10(12,13)14/h1-4,8-9,15-16H,5H2.
What are the key properties of 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol?
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol has a molecular weight of 270.63 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol is sourced from PubChem (CID 171862621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).