6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid

C16H20F4O3 — CID 160638769

IUPAC6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid
SMILESCC(C(=O)O)C1CC2C(C1)C2(F)F.O=CC1CC2C(C1)C2(F)F
InChIInChI=1S/C9H12F2O2.C7H8F2O/c1-4(8(12)13)5-2-6-7(3-5)9(6,10)11;8-7(9)5-1-4(3-10)2-6(5)7/h4-7H,2-3H2,1H3,(H,12,13);3-6H,1-2H2
InChIKeyRIWSFJNXBPNASJ-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.47
Rot. Bonds3

About 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid

6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid (PubChem CID 160638769) has the molecular formula C16H20F4O3 and a molecular weight of 336.33 g/mol. Its IUPAC name is 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid.

Molecular Properties

Compound Name6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid
PubChem CID160638769
Molecular FormulaC16H20F4O3
Molecular Weight336.33 g/mol
Exact Mass336.13
IUPAC Name6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid
SMILESCC(C(=O)O)C1CC2C(C1)C2(F)F.O=CC1CC2C(C1)C2(F)F
InChIInChI=1S/C9H12F2O2.C7H8F2O/c1-4(8(12)13)5-2-6-7(3-5)9(6,10)11;8-7(9)5-1-4(3-10)2-6(5)7/h4-7H,2-3H2,1H3,(H,12,13);3-6H,1-2H2
InChIKeyRIWSFJNXBPNASJ-UHFFFAOYSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde
CID 23532969
(2S)-2-amino-2-[(1S,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 98088562
2-amino-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)acetic acid;hydrochloride
CID 167742178
thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid
CID 162007951
2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid
CID 167720188
2-[(5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 157031019
3-hydroxy-5-propan-2-ylcyclohexane-1-carbaldehyde
CID 174746123
1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one
CID 157030649
cis-(1S,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid
CID 59958792
(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid
CID 125486424
3-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropanoic acid;hydrochloride
CID 121483190
(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid
CID 154868635

Frequently Asked Questions

What is the IUPAC name of 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid?
The IUPAC name of 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid (CID 160638769) is 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid.
What is the SMILES notation for 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid?
The canonical SMILES for 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid is CC(C(=O)O)C1CC2C(C1)C2(F)F.O=CC1CC2C(C1)C2(F)F.
What is the InChIKey of 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid?
The InChIKey is RIWSFJNXBPNASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2.C7H8F2O/c1-4(8(12)13)5-2-6-7(3-5)9(6,10)11;8-7(9)5-1-4(3-10)2-6(5)7/h4-7H,2-3H2,1H3,(H,12,13);3-6H,1-2H2.
What are the key properties of 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid?
6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid has a molecular weight of 336.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid is sourced from PubChem (CID 160638769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).