3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol

C13H18F2O2 — CID 103147761

IUPAC3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol
SMILESCc1cc(C)cc(C(O)CCOCC(F)F)c1
InChIInChI=1S/C13H18F2O2/c1-9-5-10(2)7-11(6-9)12(16)3-4-17-8-13(14)15/h5-7,12-13,16H,3-4,8H2,1-2H3
InChIKeyAWGCIPHGTKUSTC-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.01
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol

3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol (PubChem CID 103147761) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol
PubChem CID103147761
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol
SMILESCc1cc(C)cc(C(O)CCOCC(F)F)c1
InChIInChI=1S/C13H18F2O2/c1-9-5-10(2)7-11(6-9)12(16)3-4-17-8-13(14)15/h5-7,12-13,16H,3-4,8H2,1-2H3
InChIKeyAWGCIPHGTKUSTC-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethoxy)-1-(3-fluorophenyl)propan-1-ol
CID 103147844
1-(3,5-dimethylphenyl)-4,4,4-trifluorobutan-1-ol
CID 64565140
[3-(2,2-difluoroethoxy)-1-(5-methyl-3-pyridinyl)propyl]hydrazine
CID 103151752
1-(2-chloro-4,5-difluorophenyl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 107477047
3-(2,2-difluoroethoxy)-N-methyl-1-(2,4,6-trimethylphenyl)propan-1-amine
CID 103207219
3-(2,2-difluoroethoxy)-1-(7-methyl-1-benzofuran-2-yl)propan-1-ol
CID 103147842
1-(2,2-difluoroethoxy)pentan-3-ol
CID 103147788
1-(2,5-dibromophenyl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 103210074
1-(3,5-dimethylphenyl)-3-methylsulfanylpropan-1-ol
CID 63900161
3-(dimethylamino)-1-(3,5-dimethylphenyl)propan-1-ol
CID 115345859
2-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)-N-ethylethanamine
CID 82004029
3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-ol
CID 115001890

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol (CID 103147761) is 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol is Cc1cc(C)cc(C(O)CCOCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol?
The InChIKey is AWGCIPHGTKUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2/c1-9-5-10(2)7-11(6-9)12(16)3-4-17-8-13(14)15/h5-7,12-13,16H,3-4,8H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol?
3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol has a molecular weight of 244.28 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3,5-dimethylphenyl)propan-1-ol is sourced from PubChem (CID 103147761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).