2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde

C15H15F6NO3 — CID 175204625

IUPAC2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde
SMILESO=C(O)C(F)(F)F.O=CC1CCC(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C13H14F3NO.C2HF3O2/c14-13(15,16)12-6-5-11(7-17-12)10-3-1-9(8-18)2-4-10;3-2(4,5)1(6)7/h5-10H,1-4H2;(H,6,7)
InChIKeyYEKPGZWZMXCYMS-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.21
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde

2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde (PubChem CID 175204625) has the molecular formula C15H15F6NO3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde
PubChem CID175204625
Molecular FormulaC15H15F6NO3
Molecular Weight371.28 g/mol
Exact Mass371.10
IUPAC Name2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde
SMILESO=C(O)C(F)(F)F.O=CC1CCC(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C13H14F3NO.C2HF3O2/c14-13(15,16)12-6-5-11(7-17-12)10-3-1-9(8-18)2-4-10;3-2(4,5)1(6)7/h5-10H,1-4H2;(H,6,7)
InChIKeyYEKPGZWZMXCYMS-UHFFFAOYSA-N
XLogP4.21
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid
CID 175215918
5-cyclohexyl-2-(trifluoromethyl)pyridine
CID 138976575
5-cyclobutyl-2-(trifluoromethyl)pyridine
CID 167467785
5-(4-butylcyclohexyl)-2-(trifluoromethyl)pyridine
CID 19765742
acetic acid;5-piperidin-2-yl-2-(trifluoromethyl)pyridine
CID 174645141
cyclobutanecarbaldehyde;2,2,2-trifluoroacetic acid
CID 175323512
4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 19039186
5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 67786067
1-[(1R,2S)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]ethanone
CID 156514517
5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 67786062
azane;5-cyclopropyl-2-(1,1-difluoropropyl)pyridine;ethane
CID 145255290
2,2-difluoro-2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 151780532

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde (CID 175204625) is 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde is O=C(O)C(F)(F)F.O=CC1CCC(c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde?
The InChIKey is YEKPGZWZMXCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO.C2HF3O2/c14-13(15,16)12-6-5-11(7-17-12)10-3-1-9(8-18)2-4-10;3-2(4,5)1(6)7/h5-10H,1-4H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde?
2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde has a molecular weight of 371.28 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 175204625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).