4-(3-chloro-2-fluorophenyl)butanal

C10H10ClFO — CID 102861971

IUPAC4-(3-chloro-2-fluorophenyl)butanal
SMILESO=CCCCc1cccc(Cl)c1F
InChIInChI=1S/C10H10ClFO/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h3,5-7H,1-2,4H2
InChIKeyNPLLMAPLLJJDJN-UHFFFAOYSA-N
MW200.64 g/mol
LogP3.00
Rot. Bonds4

About 4-(3-chloro-2-fluorophenyl)butanal

4-(3-chloro-2-fluorophenyl)butanal (PubChem CID 102861971) has the molecular formula C10H10ClFO and a molecular weight of 200.64 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)butanal.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)butanal
PubChem CID102861971
Molecular FormulaC10H10ClFO
Molecular Weight200.64 g/mol
Exact Mass200.04
IUPAC Name4-(3-chloro-2-fluorophenyl)butanal
SMILESO=CCCCc1cccc(Cl)c1F
InChIInChI=1S/C10H10ClFO/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h3,5-7H,1-2,4H2
InChIKeyNPLLMAPLLJJDJN-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-chloro-3-(4-chlorobutyl)-2-fluorobenzene
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3-(3-chloro-2-fluorophenyl)propan-1-amine
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4-(2-fluoro-3-methoxyphenyl)butanal
CID 104795063
5-[2-fluoro-3-(hydroxymethyl)phenyl]pentanal
CID 153295499
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002
2-chloro-3-(3-chloro-2-fluorophenyl)propanal
CID 62393384
(3-chloro-2-fluorophenyl)methylboronic acid
CID 102861439
3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
CID 117305936
5-chloro-1-(3-chloro-2-fluorophenyl)pentan-2-one
CID 102857222
2-chloro-N-[2-(3-chloro-2-fluorophenyl)ethyl]acetamide
CID 166409215
6-(3-chloro-2-fluorophenyl)-N-methylhexan-3-amine
CID 102862081

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)butanal?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)butanal (CID 102861971) is 4-(3-chloro-2-fluorophenyl)butanal.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)butanal?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)butanal is O=CCCCc1cccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)butanal?
The InChIKey is NPLLMAPLLJJDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h3,5-7H,1-2,4H2.
What are the key properties of 4-(3-chloro-2-fluorophenyl)butanal?
4-(3-chloro-2-fluorophenyl)butanal has a molecular weight of 200.64 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)butanal is sourced from PubChem (CID 102861971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).