2-[(3-fluorophenyl)methyl]-4-methylpentanal

C13H17FO — CID 112710131

IUPAC2-[(3-fluorophenyl)methyl]-4-methylpentanal
SMILESCC(C)CC(C=O)Cc1cccc(F)c1
InChIInChI=1S/C13H17FO/c1-10(2)6-12(9-15)7-11-4-3-5-13(14)8-11/h3-5,8-10,12H,6-7H2,1-2H3
InChIKeyVOEMQMPYEBTBQH-UHFFFAOYSA-N
MW208.28 g/mol
LogP3.23
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-4-methylpentanal

2-[(3-fluorophenyl)methyl]-4-methylpentanal (PubChem CID 112710131) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-methylpentanal.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-methylpentanal
PubChem CID112710131
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name2-[(3-fluorophenyl)methyl]-4-methylpentanal
SMILESCC(C)CC(C=O)Cc1cccc(F)c1
InChIInChI=1S/C13H17FO/c1-10(2)6-12(9-15)7-11-4-3-5-13(14)8-11/h3-5,8-10,12H,6-7H2,1-2H3
InChIKeyVOEMQMPYEBTBQH-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.23
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

ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-fluoro-3-(2-nitropropyl)benzene
CID 24721350
2-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylpentan-1-ol
CID 115712077
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
5-(3-fluorophenyl)-4-methylpentan-2-amine
CID 64719620
1-[(3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631776
1-(2-ethyl-3-methylbutyl)-3-fluorobenzene
CID 139973435
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-[(3-fluorophenyl)methyl]-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83138561
1-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135054
1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
CID 63471794

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methylpentanal?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methylpentanal (CID 112710131) is 2-[(3-fluorophenyl)methyl]-4-methylpentanal.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-methylpentanal?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-methylpentanal is CC(C)CC(C=O)Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-methylpentanal?
The InChIKey is VOEMQMPYEBTBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO/c1-10(2)6-12(9-15)7-11-4-3-5-13(14)8-11/h3-5,8-10,12H,6-7H2,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-methylpentanal?
2-[(3-fluorophenyl)methyl]-4-methylpentanal has a molecular weight of 208.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-methylpentanal is sourced from PubChem (CID 112710131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).