3-[4-(difluoromethyl)-3-ethylphenyl]propanal

C12H14F2O — CID 118801356

IUPAC3-[4-(difluoromethyl)-3-ethylphenyl]propanal
SMILESCCc1cc(CCC=O)ccc1C(F)F
InChIInChI=1S/C12H14F2O/c1-2-10-8-9(4-3-7-15)5-6-11(10)12(13)14/h5-8,12H,2-4H2,1H3
InChIKeyIFDDFCVLXKWVJI-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.32
Rot. Bonds5

About 3-[4-(difluoromethyl)-3-ethylphenyl]propanal

3-[4-(difluoromethyl)-3-ethylphenyl]propanal (PubChem CID 118801356) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-3-ethylphenyl]propanal.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-3-ethylphenyl]propanal
PubChem CID118801356
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-[4-(difluoromethyl)-3-ethylphenyl]propanal
SMILESCCc1cc(CCC=O)ccc1C(F)F
InChIInChI=1S/C12H14F2O/c1-2-10-8-9(4-3-7-15)5-6-11(10)12(13)14/h5-8,12H,2-4H2,1H3
InChIKeyIFDDFCVLXKWVJI-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.32
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

3-[3-bromo-4-(difluoromethyl)phenyl]propanal
CID 117411661
3-[2-(difluoromethyl)-5-methoxyphenyl]propanal
CID 117305190
3-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117340941
2-(difluoromethyl)-1,4-diethylbenzene
CID 143346890
3-(3-phenyl-4-propan-2-ylphenyl)propanal
CID 117384463
3-(4-pentan-3-ylphenyl)propanal
CID 117292920
4-(difluoromethyl)-3-ethylbenzonitrile
CID 171631043
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149
3-[3,5-bis(difluoromethyl)phenyl]propanal
CID 166641239
(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 118828896
2-chloro-1-(difluoromethyl)-4-propylbenzene
CID 139607010
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-3-ethylphenyl]propanal?
The IUPAC name of 3-[4-(difluoromethyl)-3-ethylphenyl]propanal (CID 118801356) is 3-[4-(difluoromethyl)-3-ethylphenyl]propanal.
What is the SMILES notation for 3-[4-(difluoromethyl)-3-ethylphenyl]propanal?
The canonical SMILES for 3-[4-(difluoromethyl)-3-ethylphenyl]propanal is CCc1cc(CCC=O)ccc1C(F)F.
What is the InChIKey of 3-[4-(difluoromethyl)-3-ethylphenyl]propanal?
The InChIKey is IFDDFCVLXKWVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-2-10-8-9(4-3-7-15)5-6-11(10)12(13)14/h5-8,12H,2-4H2,1H3.
What are the key properties of 3-[4-(difluoromethyl)-3-ethylphenyl]propanal?
3-[4-(difluoromethyl)-3-ethylphenyl]propanal has a molecular weight of 212.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-3-ethylphenyl]propanal is sourced from PubChem (CID 118801356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).