5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde

C17H24FNO — CID 137488217

IUPAC5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde
SMILESO=CC1CCC(CCCCc2ccc(F)cc2)CCN1
InChIInChI=1S/C17H24FNO/c18-16-8-5-14(6-9-16)3-1-2-4-15-7-10-17(13-20)19-12-11-15/h5-6,8-9,13,15,17,19H,1-4,7,10-12H2
InChIKeyZHHRNFSVFTXYSE-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.50
Rot. Bonds6

About 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde

5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde (PubChem CID 137488217) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde
PubChem CID137488217
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde
SMILESO=CC1CCC(CCCCc2ccc(F)cc2)CCN1
InChIInChI=1S/C17H24FNO/c18-16-8-5-14(6-9-16)3-1-2-4-15-7-10-17(13-20)19-12-11-15/h5-6,8-9,13,15,17,19H,1-4,7,10-12H2
InChIKeyZHHRNFSVFTXYSE-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[4-(4-propylphenyl)butyl]cyclohexane-1-carbaldehyde
CID 54105713
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
4-cyclopropylbutylbenzene
CID 10261592
1-fluoro-4-[2-[4-(2-fluoroethenyl)cyclohexyl]ethyl]benzene
CID 67859119
4-[4-(4-fluorophenyl)butyl]-1-heptylsilinane
CID 54462042
CID 22913907
CID 22913907
5-cyclopropylpentylbenzene
CID 91089836
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate
CID 172526530
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951
1-[2-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]ethyl]-4-fluorobenzene
CID 18656555
4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile
CID 19798829

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde?
The IUPAC name of 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde (CID 137488217) is 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde.
What is the SMILES notation for 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde?
The canonical SMILES for 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde is O=CC1CCC(CCCCc2ccc(F)cc2)CCN1.
What is the InChIKey of 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde?
The InChIKey is ZHHRNFSVFTXYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c18-16-8-5-14(6-9-16)3-1-2-4-15-7-10-17(13-20)19-12-11-15/h5-6,8-9,13,15,17,19H,1-4,7,10-12H2.
What are the key properties of 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde?
5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde has a molecular weight of 277.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)butyl]azepane-2-carbaldehyde is sourced from PubChem (CID 137488217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).