3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal

C14H18F2O2 — CID 117394047

IUPAC3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal
SMILESCC(C)c1cc(C(F)F)c(O)c(C(C)CC=O)c1
InChIInChI=1S/C14H18F2O2/c1-8(2)10-6-11(9(3)4-5-17)13(18)12(7-10)14(15)16/h5-9,14,18H,4H2,1-3H3
InChIKeyRYAZQQRFJSJMBL-UHFFFAOYSA-N
MW256.29 g/mol
LogP4.15
Rot. Bonds5

About 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal

3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal (PubChem CID 117394047) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal
PubChem CID117394047
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal
SMILESCC(C)c1cc(C(F)F)c(O)c(C(C)CC=O)c1
InChIInChI=1S/C14H18F2O2/c1-8(2)10-6-11(9(3)4-5-17)13(18)12(7-10)14(15)16/h5-9,14,18H,4H2,1-3H3
InChIKeyRYAZQQRFJSJMBL-UHFFFAOYSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 54.15
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

2-(1-aminopropan-2-yl)-6-(difluoromethyl)-4-propan-2-ylphenol
CID 117359962
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
CID 117345148
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile
CID 117301023
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
CID 117282912
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal?
The IUPAC name of 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal (CID 117394047) is 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal.
What is the SMILES notation for 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal?
The canonical SMILES for 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal is CC(C)c1cc(C(F)F)c(O)c(C(C)CC=O)c1.
What is the InChIKey of 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal?
The InChIKey is RYAZQQRFJSJMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-8(2)10-6-11(9(3)4-5-17)13(18)12(7-10)14(15)16/h5-9,14,18H,4H2,1-3H3.
What are the key properties of 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal?
3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal has a molecular weight of 256.29 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal is sourced from PubChem (CID 117394047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).