2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid

C12H20F2O3 — CID 65090679

IUPAC2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid
SMILESCC(C)C1CCCC(O)(C(F)(F)C(=O)O)CC1
InChIInChI=1S/C12H20F2O3/c1-8(2)9-4-3-6-11(17,7-5-9)12(13,14)10(15)16/h8-9,17H,3-7H2,1-2H3,(H,15,16)
InChIKeyZNVSELGJEMIJIA-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.67
Rot. Bonds3

About 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid

2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid (PubChem CID 65090679) has the molecular formula C12H20F2O3 and a molecular weight of 250.28 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid
PubChem CID65090679
Molecular FormulaC12H20F2O3
Molecular Weight250.28 g/mol
Exact Mass250.14
IUPAC Name2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid
SMILESCC(C)C1CCCC(O)(C(F)(F)C(=O)O)CC1
InChIInChI=1S/C12H20F2O3/c1-8(2)9-4-3-6-11(17,7-5-9)12(13,14)10(15)16/h8-9,17H,3-7H2,1-2H3,(H,15,16)
InChIKeyZNVSELGJEMIJIA-UHFFFAOYSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid (CID 65090679) is 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid is CC(C)C1CCCC(O)(C(F)(F)C(=O)O)CC1.
What is the InChIKey of 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid?
The InChIKey is ZNVSELGJEMIJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O3/c1-8(2)9-4-3-6-11(17,7-5-9)12(13,14)10(15)16/h8-9,17H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid?
2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid has a molecular weight of 250.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid is sourced from PubChem (CID 65090679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).