trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde

C8H11F3O — CID 97010124

IUPACtrans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESO=C[C@@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H11F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h5-7H,1-4H2/t6-,7-/m1/s1
InChIKeyCRBMZTUNGPEXLG-RNFRBKRXSA-N
MW180.17 g/mol
LogP2.55
Rot. Bonds1

About trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde

trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde (PubChem CID 97010124) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
PubChem CID97010124
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Nametrans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESO=C[C@@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H11F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h5-7H,1-4H2/t6-,7-/m1/s1
InChIKeyCRBMZTUNGPEXLG-RNFRBKRXSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethyl)cyclobutane-1-carbaldehyde
CID 131335536
cyclohexane-1,3-dicarbaldehyde
CID 23496622
cyclooctane-1,5-dicarbaldehyde
CID 18542113
cis-(1R,3S)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 90020228
cis-(1S,3R)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 130860648
cyclobutanecarbaldehyde;2,2,2-trifluoroacetic acid
CID 175323512
3-iodocyclohexane-1-carbaldehyde
CID 133056563
(1S)-3-tert-butylcyclopentane-1-carbaldehyde
CID 176741692
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
3-(3-formylcyclohexyl)sulfanylcyclohexane-1-carbaldehyde
CID 23496627
cyclodecanecarbaldehyde
CID 13240747
N-methoxy-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887822

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde (CID 97010124) is trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde is O=C[C@@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The InChIKey is CRBMZTUNGPEXLG-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H11F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h5-7H,1-4H2/t6-,7-/m1/s1.
What are the key properties of trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde has a molecular weight of 180.17 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 97010124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).