4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid

C15H15F5O3 — CID 175215918

IUPAC4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H14F2O.C2HF3O2/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10;3-2(4,5)1(6)7/h5-10H,1-4H2;(H,6,7)
InChIKeyZILXFRMNIDLZNS-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.07
Rot. Bonds2

About 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid

4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 175215918) has the molecular formula C15H15F5O3 and a molecular weight of 338.27 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID175215918
Molecular FormulaC15H15F5O3
Molecular Weight338.27 g/mol
Exact Mass338.09
IUPAC Name4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H14F2O.C2HF3O2/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10;3-2(4,5)1(6)7/h5-10H,1-4H2;(H,6,7)
InChIKeyZILXFRMNIDLZNS-UHFFFAOYSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.07
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

4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
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CID 175204625
4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 19039186
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid
CID 67643873
cyclobutanecarbaldehyde;2,2,2-trifluoroacetic acid
CID 175323512
4-(4-tert-butylcyclohexyl)-1,2-difluorobenzene
CID 144902495
4-cyclopropyl-1,2-difluorobenzene;ethyl formate
CID 145194546
(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 67589703
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
(4R)-4-(3,4-difluorophenyl)oxolane-2-carbaldehyde
CID 175077173

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid (CID 175215918) is 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CC1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is ZILXFRMNIDLZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O.C2HF3O2/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10;3-2(4,5)1(6)7/h5-10H,1-4H2;(H,6,7).
What are the key properties of 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid?
4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 338.27 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175215918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).