2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde

C13H18F4O3 — CID 175190334

IUPAC2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
SMILESO=CC1C2CCCCC2CCC1(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C13H18F4O3/c14-11(12(19,20)13(15,16)17)6-5-8-3-1-2-4-9(8)10(11)7-18/h7-10,19-20H,1-6H2
InChIKeyQQCMCHLIMIEKEU-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.35
Rot. Bonds2

About 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde

2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 175190334) has the molecular formula C13H18F4O3 and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
PubChem CID175190334
Molecular FormulaC13H18F4O3
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
SMILESO=CC1C2CCCCC2CCC1(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C13H18F4O3/c14-11(12(19,20)13(15,16)17)6-5-8-3-1-2-4-9(8)10(11)7-18/h7-10,19-20H,1-6H2
InChIKeyQQCMCHLIMIEKEU-UHFFFAOYSA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde with MolForge

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Related Compounds

7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 88586098
3,3,3-Trifluoro-2-[(6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-2-hydroxypropanal
CID 174537535
2-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal
CID 174537537
2-[(5,7-Dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
CID 174551921
4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde
CID 57289371
6-Formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 58462959
(2R,3S,8aS)-3-[(1R)-1-hydroxyethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 141952895
3-(1-Hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 143261602

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde (CID 175190334) is 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde is O=CC1C2CCCCC2CCC1(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is QQCMCHLIMIEKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O3/c14-11(12(19,20)13(15,16)17)6-5-8-3-1-2-4-9(8)10(11)7-18/h7-10,19-20H,1-6H2.
What are the key properties of 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 298.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 175190334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).