3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal

C12H14ClFO — CID 117329604

IUPAC3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
SMILESCC(F)c1ccc(C(C)CC=O)c(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-8(5-6-15)11-4-3-10(9(2)14)7-12(11)13/h3-4,6-9H,5H2,1-2H3
InChIKeyBSCVMRJEVBFTSP-UHFFFAOYSA-N
MW228.69 g/mol
LogP4.06
Rot. Bonds4

About 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal

3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal (PubChem CID 117329604) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
PubChem CID117329604
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
SMILESCC(F)c1ccc(C(C)CC=O)c(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-8(5-6-15)11-4-3-10(9(2)14)7-12(11)13/h3-4,6-9H,5H2,1-2H3
InChIKeyBSCVMRJEVBFTSP-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 54.06
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-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(3-chloro-4-propan-2-ylsulfanylphenyl)butanal
CID 117395497
3-[3-chloro-4-(dimethylamino)phenyl]butanal
CID 117324464
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
2-[2-chloro-4-(difluoromethyl)phenyl]propan-1-amine
CID 117313656
3-(5-chloro-2-propan-2-ylphenyl)butanal
CID 117322645
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007
methyl 2-[2-chloro-4-(1-fluoroethyl)phenyl]-2-hydroxyacetate
CID 117369181
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
3-(3-chloro-4-morpholin-4-ylphenyl)butanal
CID 117423190
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal?
The IUPAC name of 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal (CID 117329604) is 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal.
What is the SMILES notation for 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal?
The canonical SMILES for 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal is CC(F)c1ccc(C(C)CC=O)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal?
The InChIKey is BSCVMRJEVBFTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-8(5-6-15)11-4-3-10(9(2)14)7-12(11)13/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal?
3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal has a molecular weight of 228.69 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal is sourced from PubChem (CID 117329604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).