4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde

C13H13F3O — CID 19039181

IUPAC4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H13F3O/c14-11-5-10(6-12(15)13(11)16)9-3-1-8(7-17)2-4-9/h5-9H,1-4H2
InChIKeyNFHOVIGMSHFLFI-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.58
Rot. Bonds2

About 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde

4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde (PubChem CID 19039181) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
PubChem CID19039181
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H13F3O/c14-11-5-10(6-12(15)13(11)16)9-3-1-8(7-17)2-4-9/h5-9H,1-4H2
InChIKeyNFHOVIGMSHFLFI-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 19039186
4-cyclopropyl-2,6-difluorobenzaldehyde
CID 163302596
4-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde;2,2,2-trifluoroacetic acid
CID 175215918
1-cyclohexyl-4-(3,4,5-trifluorophenyl)cycloheptane
CID 134447912
4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 19746986
1,2,3-trifluoro-5-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 19967704
4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde
CID 21057423
4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexan-1-amine
CID 152934815
ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
CID 86708829
4-(4-bromophenyl)cyclohexane-1-carbaldehyde
CID 19097901
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695249

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde (CID 19039181) is 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde is O=CC1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde?
The InChIKey is NFHOVIGMSHFLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c14-11-5-10(6-12(15)13(11)16)9-3-1-8(7-17)2-4-9/h5-9H,1-4H2.
What are the key properties of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde?
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde has a molecular weight of 242.24 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 19039181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).