3-[2-chloro-5-(trifluoromethyl)phenyl]butanal

C11H10ClF3O — CID 117380007

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3O/c1-7(4-5-16)9-6-8(11(13,14)15)2-3-10(9)12/h2-3,5-7H,4H2,1H3
InChIKeyNVMVWXGOZRODHM-UHFFFAOYSA-N
MW250.65 g/mol
LogP4.05
Rot. Bonds3

About 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal

3-[2-chloro-5-(trifluoromethyl)phenyl]butanal (PubChem CID 117380007) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
PubChem CID117380007
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3O/c1-7(4-5-16)9-6-8(11(13,14)15)2-3-10(9)12/h2-3,5-7H,4H2,1H3
InChIKeyNVMVWXGOZRODHM-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 54.05
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-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
CID 117335858
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
(1S,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131404288
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229213
3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
CID 117329604
(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171160035
N-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 154659574
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84707989
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal (CID 117380007) is 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal is CC(CC=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal?
The InChIKey is NVMVWXGOZRODHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c1-7(4-5-16)9-6-8(11(13,14)15)2-3-10(9)12/h2-3,5-7H,4H2,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal?
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal has a molecular weight of 250.65 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]butanal is sourced from PubChem (CID 117380007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).