3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid

C16H16F4O2 — CID 178085756

IUPAC3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCc1c(C2C(C(=O)O)CC3C2CCC3(F)F)ccc(F)c1F
InChIInChI=1S/C16H16F4O2/c1-7-8(2-3-12(17)14(7)18)13-9-4-5-16(19,20)11(9)6-10(13)15(21)22/h2-3,9-11,13H,4-6H2,1H3,(H,21,22)
InChIKeyAPDNAYYGTOOCSP-UHFFFAOYSA-N
MW316.29 g/mol
LogP4.12
Rot. Bonds2

About 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid

3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid (PubChem CID 178085756) has the molecular formula C16H16F4O2 and a molecular weight of 316.29 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid
PubChem CID178085756
Molecular FormulaC16H16F4O2
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCc1c(C2C(C(=O)O)CC3C2CCC3(F)F)ccc(F)c1F
InChIInChI=1S/C16H16F4O2/c1-7-8(2-3-12(17)14(7)18)13-9-4-5-16(19,20)11(9)6-10(13)15(21)22/h2-3,9-11,13H,4-6H2,1H3,(H,21,22)
InChIKeyAPDNAYYGTOOCSP-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid (CID 178085756) is 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid is Cc1c(C2C(C(=O)O)CC3C2CCC3(F)F)ccc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The InChIKey is APDNAYYGTOOCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O2/c1-7-8(2-3-12(17)14(7)18)13-9-4-5-16(19,20)11(9)6-10(13)15(21)22/h2-3,9-11,13H,4-6H2,1H3,(H,21,22).
What are the key properties of 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid?
3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid has a molecular weight of 316.29 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 178085756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).