2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal

C14H21F3O2 — CID 174537537

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal
SMILESO=CC(O)(CC1CCCC2CCCCC21)C(F)(F)F
InChIInChI=1S/C14H21F3O2/c15-14(16,17)13(19,9-18)8-11-6-3-5-10-4-1-2-7-12(10)11/h9-12,19H,1-8H2
InChIKeyQVMFMIRQQGYATI-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.48
Rot. Bonds3

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal (PubChem CID 174537537) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal
PubChem CID174537537
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal
SMILESO=CC(O)(CC1CCCC2CCCCC21)C(F)(F)F
InChIInChI=1S/C14H21F3O2/c15-14(16,17)13(19,9-18)8-11-6-3-5-10-4-1-2-7-12(10)11/h9-12,19H,1-8H2
InChIKeyQVMFMIRQQGYATI-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal (CID 174537537) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal is O=CC(O)(CC1CCCC2CCCCC21)C(F)(F)F.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal?
The InChIKey is QVMFMIRQQGYATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2/c15-14(16,17)13(19,9-18)8-11-6-3-5-10-4-1-2-7-12(10)11/h9-12,19H,1-8H2.
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal has a molecular weight of 278.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal is sourced from PubChem (CID 174537537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).