(1R)-2,2-difluorocycloheptane-1-carboxylic acid

C8H12F2O2 — CID 97297799

IUPAC(1R)-2,2-difluorocycloheptane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCCCC1(F)F
InChIInChI=1S/C8H12F2O2/c9-8(10)5-3-1-2-4-6(8)7(11)12/h6H,1-5H2,(H,11,12)/t6-/m1/s1
InChIKeyRCMLHHJECLLXHA-ZCFIWIBFSA-N
MW178.18 g/mol
LogP2.29
Rot. Bonds1

About (1R)-2,2-difluorocycloheptane-1-carboxylic acid

(1R)-2,2-difluorocycloheptane-1-carboxylic acid (PubChem CID 97297799) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is (1R)-2,2-difluorocycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2,2-difluorocycloheptane-1-carboxylic acid
PubChem CID97297799
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(1R)-2,2-difluorocycloheptane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCCCC1(F)F
InChIInChI=1S/C8H12F2O2/c9-8(10)5-3-1-2-4-6(8)7(11)12/h6H,1-5H2,(H,11,12)/t6-/m1/s1
InChIKeyRCMLHHJECLLXHA-ZCFIWIBFSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluorocycloheptane-1-carboxylic acid?
The IUPAC name of (1R)-2,2-difluorocycloheptane-1-carboxylic acid (CID 97297799) is (1R)-2,2-difluorocycloheptane-1-carboxylic acid.
What is the SMILES notation for (1R)-2,2-difluorocycloheptane-1-carboxylic acid?
The canonical SMILES for (1R)-2,2-difluorocycloheptane-1-carboxylic acid is O=C(O)[C@H]1CCCCCC1(F)F.
What is the InChIKey of (1R)-2,2-difluorocycloheptane-1-carboxylic acid?
The InChIKey is RCMLHHJECLLXHA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12F2O2/c9-8(10)5-3-1-2-4-6(8)7(11)12/h6H,1-5H2,(H,11,12)/t6-/m1/s1.
What are the key properties of (1R)-2,2-difluorocycloheptane-1-carboxylic acid?
(1R)-2,2-difluorocycloheptane-1-carboxylic acid has a molecular weight of 178.18 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluorocycloheptane-1-carboxylic acid is sourced from PubChem (CID 97297799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).