3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid

C14H14F2O2 — CID 105404818

IUPAC3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)cc(F)c2)CC2CC2C1
InChIInChI=1S/C14H14F2O2/c15-11-1-8(2-12(16)4-11)5-14(13(17)18)6-9-3-10(9)7-14/h1-2,4,9-10H,3,5-7H2,(H,17,18)
InChIKeyLXGSKTGMBUHISZ-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.01
Rot. Bonds3

About 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid

3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 105404818) has the molecular formula C14H14F2O2 and a molecular weight of 252.26 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID105404818
Molecular FormulaC14H14F2O2
Molecular Weight252.26 g/mol
Exact Mass252.10
IUPAC Name3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)cc(F)c2)CC2CC2C1
InChIInChI=1S/C14H14F2O2/c15-11-1-8(2-12(16)4-11)5-14(13(17)18)6-9-3-10(9)7-14/h1-2,4,9-10H,3,5-7H2,(H,17,18)
InChIKeyLXGSKTGMBUHISZ-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane
CID 105410994
1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 79711478
N-[[3-[(3,5-difluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine
CID 105408472
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237
2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79711558
1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 22182767
2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone
CID 115736615
(1R,5S)-3-[2-(3,5-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135099721
1-(3,3-difluorocyclopentyl)-2-(3,5-difluorophenyl)ethanone
CID 114215622
1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 134367801

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid (CID 105404818) is 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)C1(Cc2cc(F)cc(F)c2)CC2CC2C1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is LXGSKTGMBUHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O2/c15-11-1-8(2-12(16)4-11)5-14(13(17)18)6-9-3-10(9)7-14/h1-2,4,9-10H,3,5-7H2,(H,17,18).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 252.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 105404818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).