4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid

C14H14ClFO3 — CID 140665983

IUPAC4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(OCC2C3CCCC32)cc1F
InChIInChI=1S/C14H14ClFO3/c15-11-4-9(14(17)18)12(16)5-13(11)19-6-10-7-2-1-3-8(7)10/h4-5,7-8,10H,1-3,6H2,(H,17,18)
InChIKeyOCHXQIPLWKEXDI-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.60
Rot. Bonds4

About 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid

4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid (PubChem CID 140665983) has the molecular formula C14H14ClFO3 and a molecular weight of 284.71 g/mol. Its IUPAC name is 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
PubChem CID140665983
Molecular FormulaC14H14ClFO3
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(OCC2C3CCCC32)cc1F
InChIInChI=1S/C14H14ClFO3/c15-11-4-9(14(17)18)12(16)5-13(11)19-6-10-7-2-1-3-8(7)10/h4-5,7-8,10H,1-3,6H2,(H,17,18)
InChIKeyOCHXQIPLWKEXDI-UHFFFAOYSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
5-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-2-fluorobenzoic acid
CID 122485893
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 167488713
5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid
CID 90016388
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
CID 174800043
methyl 2-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]amino]-2-phenylacetate
CID 167488516
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
4-(2-bicyclo[2.2.1]heptanylmethoxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 91809358
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669
5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-sulfonylbenzamide
CID 122601326

Frequently Asked Questions

What is the IUPAC name of 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid?
The IUPAC name of 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid (CID 140665983) is 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid?
The canonical SMILES for 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid is O=C(O)c1cc(Cl)c(OCC2C3CCCC32)cc1F.
What is the InChIKey of 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid?
The InChIKey is OCHXQIPLWKEXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO3/c15-11-4-9(14(17)18)12(16)5-13(11)19-6-10-7-2-1-3-8(7)10/h4-5,7-8,10H,1-3,6H2,(H,17,18).
What are the key properties of 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid?
4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid has a molecular weight of 284.71 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid is sourced from PubChem (CID 140665983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).