4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid

C19H23F3O3 — CID 90016499

IUPAC4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C19H23F3O3/c20-10-19(11-21)5-3-12(4-6-19)9-25-17-8-16(22)15(18(23)24)7-14(17)13-1-2-13/h7-8,12-13H,1-6,9-11H2,(H,23,24)
InChIKeyKJQMZLZVGRBXDC-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.90
Rot. Bonds7

About 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid

4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 90016499) has the molecular formula C19H23F3O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID90016499
Molecular FormulaC19H23F3O3
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C19H23F3O3/c20-10-19(11-21)5-3-12(4-6-19)9-25-17-8-16(22)15(18(23)24)7-14(17)13-1-2-13/h7-8,12-13H,1-6,9-11H2,(H,23,24)
InChIKeyKJQMZLZVGRBXDC-UHFFFAOYSA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
CID 90016248
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
CID 118110655
1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone
CID 123454134
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144850164
5-cyclopropyl-N-cyclopropylsulfinyl-2-fluoro-4-[(1-formylpiperidin-4-yl)methoxy]benzamide
CID 144850222

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid (CID 90016499) is 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F.
What is the InChIKey of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is KJQMZLZVGRBXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O3/c20-10-19(11-21)5-3-12(4-6-19)9-25-17-8-16(22)15(18(23)24)7-14(17)13-1-2-13/h7-8,12-13H,1-6,9-11H2,(H,23,24).
What are the key properties of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 356.38 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 90016499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).