methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate

C14H15F3O2 — CID 90436246

IUPACmethyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C14H15F3O2/c1-19-13(18)11-3-2-10(8-12(11)15)9-4-6-14(16,17)7-5-9/h2-3,8-9H,4-7H2,1H3
InChIKeyNIMMOGMSWQFAFV-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.91
Rot. Bonds2

About methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate

methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate (PubChem CID 90436246) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
PubChem CID90436246
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Namemethyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C14H15F3O2/c1-19-13(18)11-3-2-10(8-12(11)15)9-4-6-14(16,17)7-5-9/h2-3,8-9H,4-7H2,1H3
InChIKeyNIMMOGMSWQFAFV-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate (CID 90436246) is methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate is COC(=O)c1ccc(C2CCC(F)(F)CC2)cc1F.
What is the InChIKey of methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate?
The InChIKey is NIMMOGMSWQFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-19-13(18)11-3-2-10(8-12(11)15)9-4-6-14(16,17)7-5-9/h2-3,8-9H,4-7H2,1H3.
What are the key properties of methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate?
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate has a molecular weight of 272.27 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate is sourced from PubChem (CID 90436246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).