1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane

C13H13F3O — CID 171475302

IUPAC1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane
SMILESCOc1cc(F)cc(C(F)(F)C23CC(C2)C3)c1
InChIInChI=1S/C13H13F3O/c1-17-11-3-9(2-10(14)4-11)13(15,16)12-5-8(6-12)7-12/h2-4,8H,5-7H2,1H3
InChIKeyKIBWMODGZSMCGT-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.73
Rot. Bonds3

About 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane

1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane (PubChem CID 171475302) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane
PubChem CID171475302
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane
SMILESCOc1cc(F)cc(C(F)(F)C23CC(C2)C3)c1
InChIInChI=1S/C13H13F3O/c1-17-11-3-9(2-10(14)4-11)13(15,16)12-5-8(6-12)7-12/h2-4,8H,5-7H2,1H3
InChIKeyKIBWMODGZSMCGT-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-fluoro-5-methoxyphenyl)-N,2-dimethylpropanamide
CID 168736985
1-(2-fluoropropan-2-yl)-3,5-dimethoxybenzene
CID 90993757
CID 58361867
CID 58361867
1-(3-fluoro-5-methoxyphenyl)cyclobutan-1-ol
CID 130704180
O-[3-fluoro-5-(trifluoromethyl)phenyl]hydroxylamine
CID 162421856
(R)-cyclopropyl-(3-fluoro-5-methoxyphenyl)methanamine
CID 55278948
3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171956932
1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59192723
(3-fluoro-5-methoxyphenyl)methanol
CID 26985456
1-(3,5-difluorophenyl)-1-(3-methoxyphenyl)ethanamine
CID 62787473
3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile
CID 122475979
3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961576

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane?
The IUPAC name of 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane (CID 171475302) is 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane.
What is the SMILES notation for 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane?
The canonical SMILES for 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane is COc1cc(F)cc(C(F)(F)C23CC(C2)C3)c1.
What is the InChIKey of 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane?
The InChIKey is KIBWMODGZSMCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-17-11-3-9(2-10(14)4-11)13(15,16)12-5-8(6-12)7-12/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane?
1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane has a molecular weight of 242.24 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(3-fluoro-5-methoxyphenyl)methyl]bicyclo[1.1.1]pentane is sourced from PubChem (CID 171475302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).