3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde

C17H17FO — CID 116545289

IUPAC3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde
SMILESCC(C)Cc1cccc(-c2ccc(C=O)cc2F)c1
InChIInChI=1S/C17H17FO/c1-12(2)8-13-4-3-5-15(9-13)16-7-6-14(11-19)10-17(16)18/h3-7,9-12H,8H2,1-2H3
InChIKeyVHDRPHUPRDJAJA-UHFFFAOYSA-N
MW256.32 g/mol
LogP4.50
Rot. Bonds4

About 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde

3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde (PubChem CID 116545289) has the molecular formula C17H17FO and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde
PubChem CID116545289
Molecular FormulaC17H17FO
Molecular Weight256.32 g/mol
Exact Mass256.13
IUPAC Name3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde
SMILESCC(C)Cc1cccc(-c2ccc(C=O)cc2F)c1
InChIInChI=1S/C17H17FO/c1-12(2)8-13-4-3-5-15(9-13)16-7-6-14(11-19)10-17(16)18/h3-7,9-12H,8H2,1-2H3
InChIKeyVHDRPHUPRDJAJA-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 54.50
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

4-methyl-3-[3-(2-methylpropyl)phenyl]benzaldehyde
CID 105408260
3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline
CID 116545257
[4-fluoro-3-[3-(2-methylpropyl)phenyl]phenyl]methanamine
CID 116545403
3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]benzaldehyde
CID 86708833
3-fluoro-4-(3-fluoro-5-methylphenyl)benzaldehyde
CID 81447027
4-(2,3-dimethylphenyl)-3-fluorobenzaldehyde
CID 81446712
4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorobenzaldehyde
CID 163411255
4-methyl-3-[4-(2-methylpropyl)phenyl]benzaldehyde
CID 105409668
N-[[2-[3-(2-methylpropyl)phenyl]phenyl]methyl]ethanamine
CID 116545389
4-(2-benzyl-1-benzofuran-5-yl)-3-fluorobenzaldehyde
CID 58415370
4-chloro-2-[3-(2-methylpropyl)phenyl]-1-propan-2-ylbenzene
CID 146207453
4-(2,6-dimethoxyphenyl)-3-fluorobenzaldehyde
CID 116810904

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde?
The IUPAC name of 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde (CID 116545289) is 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde is CC(C)Cc1cccc(-c2ccc(C=O)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde?
The InChIKey is VHDRPHUPRDJAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO/c1-12(2)8-13-4-3-5-15(9-13)16-7-6-14(11-19)10-17(16)18/h3-7,9-12H,8H2,1-2H3.
What are the key properties of 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde?
3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde has a molecular weight of 256.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-methylpropyl)phenyl]benzaldehyde is sourced from PubChem (CID 116545289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).