1-cyano-2,2-difluorocyclopropane-1-carboxylic acid

C5H3F2NO2 — CID 45084701

IUPAC1-cyano-2,2-difluorocyclopropane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC1(F)F
InChIInChI=1S/C5H3F2NO2/c6-5(7)1-4(5,2-8)3(9)10/h1H2,(H,9,10)
InChIKeyQCQIBNUUNZDWGG-UHFFFAOYSA-N
MW147.08 g/mol
LogP0.62
Rot. Bonds1

About 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid

1-cyano-2,2-difluorocyclopropane-1-carboxylic acid (PubChem CID 45084701) has the molecular formula C5H3F2NO2 and a molecular weight of 147.08 g/mol. Its IUPAC name is 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-2,2-difluorocyclopropane-1-carboxylic acid
PubChem CID45084701
Molecular FormulaC5H3F2NO2
Molecular Weight147.08 g/mol
Exact Mass147.01
IUPAC Name1-cyano-2,2-difluorocyclopropane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC1(F)F
InChIInChI=1S/C5H3F2NO2/c6-5(7)1-4(5,2-8)3(9)10/h1H2,(H,9,10)
InChIKeyQCQIBNUUNZDWGG-UHFFFAOYSA-N
XLogP0.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.08
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-2,2-difluorocyclopropane-1-carboxamide
CID 45084271
2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid
CID 14318178
1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 4179634
1-cyano-2,2-dipropylcyclopropane-1-carboxylic acid
CID 22182726
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
CID 86313116
4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane
CID 166099780
(1R)-1,2,2-tricyanocyclopropane-1-carboxamide
CID 26412689
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
2,2-difluoro-1-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 58388253
1-cyanocyclopent-3-ene-1-carboxylic acid
CID 65353708
2-cyanospiro[3.6]decane-2-carboxylic acid
CID 65007970

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid?
The IUPAC name of 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid (CID 45084701) is 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid is N#CC1(C(=O)O)CC1(F)F.
What is the InChIKey of 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid?
The InChIKey is QCQIBNUUNZDWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2NO2/c6-5(7)1-4(5,2-8)3(9)10/h1H2,(H,9,10).
What are the key properties of 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid?
1-cyano-2,2-difluorocyclopropane-1-carboxylic acid has a molecular weight of 147.08 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2,2-difluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 45084701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).