1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene

C20H25FO — CID 19789101

IUPAC1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCCCF)cc2)cc1
InChIInChI=1S/C20H25FO/c1-2-3-16-22-20-13-11-19(12-14-20)18-9-7-17(8-10-18)6-4-5-15-21/h7-14H,2-6,15-16H2,1H3
InChIKeyCTPTZICWYILBBD-UHFFFAOYSA-N
MW300.42 g/mol
LogP5.82
Rot. Bonds9

About 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene

1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene (PubChem CID 19789101) has the molecular formula C20H25FO and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
PubChem CID19789101
Molecular FormulaC20H25FO
Molecular Weight300.42 g/mol
Exact Mass300.19
IUPAC Name1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCCCF)cc2)cc1
InChIInChI=1S/C20H25FO/c1-2-3-16-22-20-13-11-19(12-14-20)18-9-7-17(8-10-18)6-4-5-15-21/h7-14H,2-6,15-16H2,1H3
InChIKeyCTPTZICWYILBBD-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
1-hexoxy-4-pentylbenzene
CID 54277450
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 54177725
1-(3-fluoropropyl)-4-(4-methoxyphenyl)benzene
CID 139457109
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
3-[4-(3-fluoropropoxy)phenyl]propan-1-amine
CID 53434413
3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
CID 139802879

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene?
The IUPAC name of 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene (CID 19789101) is 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene is CCCCOc1ccc(-c2ccc(CCCCF)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene?
The InChIKey is CTPTZICWYILBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO/c1-2-3-16-22-20-13-11-19(12-14-20)18-9-7-17(8-10-18)6-4-5-15-21/h7-14H,2-6,15-16H2,1H3.
What are the key properties of 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene?
1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene has a molecular weight of 300.42 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene is sourced from PubChem (CID 19789101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).