2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol

C13H18F2O2 — CID 82935794

IUPAC2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O2/c1-9(2)13(7-16,8-17)6-10-3-4-11(14)12(15)5-10/h3-5,9,16-17H,6-8H2,1-2H3
InChIKeyQLOJSTIPCLFGPB-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.13
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol

2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 82935794) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID82935794
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O2/c1-9(2)13(7-16,8-17)6-10-3-4-11(14)12(15)5-10/h3-5,9,16-17H,6-8H2,1-2H3
InChIKeyQLOJSTIPCLFGPB-UHFFFAOYSA-N
XLogP2.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566729
1-(3,4-difluorophenyl)-2,3-dimethylpentan-2-ol
CID 82919789
(3,4-difluorophenyl)methanol
CID 522833
2-[(4-chloro-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-ol
CID 107895015
2-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]propane-1,3-diol
CID 82927101
1-(3,4-difluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol
CID 82935066
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
2-amino-N-[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]propanamide
CID 118878544
1-(3,4-difluorophenyl)-2-methyl-4-(methylamino)butan-2-ol
CID 82934575
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457159

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol (CID 82935794) is 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol is CC(C)C(CO)(CO)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is QLOJSTIPCLFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2/c1-9(2)13(7-16,8-17)6-10-3-4-11(14)12(15)5-10/h3-5,9,16-17H,6-8H2,1-2H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 244.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 82935794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).