(1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid

C12H8F2O2 — CID 102311017

IUPAC(1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=Cc3c(F)ccc(F)c3[C@H]21
InChIInChI=1S/C12H8F2O2/c13-7-3-4-8(14)9-5(7)1-2-6-10(9)11(6)12(15)16/h1-4,6,10-11H,(H,15,16)/t6-,10-,11+/m0/s1
InChIKeyRGNIHQUOOKMQDO-NRZXQICZSA-N
MW222.19 g/mol
LogP2.41
Rot. Bonds1

About (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid

(1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid (PubChem CID 102311017) has the molecular formula C12H8F2O2 and a molecular weight of 222.19 g/mol. Its IUPAC name is (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
PubChem CID102311017
Molecular FormulaC12H8F2O2
Molecular Weight222.19 g/mol
Exact Mass222.05
IUPAC Name(1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=Cc3c(F)ccc(F)c3[C@H]21
InChIInChI=1S/C12H8F2O2/c13-7-3-4-8(14)9-5(7)1-2-6-10(9)11(6)12(15)16/h1-4,6,10-11H,(H,15,16)/t6-,10-,11+/m0/s1
InChIKeyRGNIHQUOOKMQDO-NRZXQICZSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The IUPAC name of (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid (CID 102311017) is (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid is O=C(O)[C@@H]1[C@H]2C=Cc3c(F)ccc(F)c3[C@H]21.
What is the InChIKey of (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The InChIKey is RGNIHQUOOKMQDO-NRZXQICZSA-N. The full InChI is InChI=1S/C12H8F2O2/c13-7-3-4-8(14)9-5(7)1-2-6-10(9)11(6)12(15)16/h1-4,6,10-11H,(H,15,16)/t6-,10-,11+/m0/s1.
What are the key properties of (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
(1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid has a molecular weight of 222.19 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,7bR)-4,7-difluoro-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid is sourced from PubChem (CID 102311017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).