4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene

C16H16ClFO — CID 69208522

IUPAC4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
SMILESCCCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFO/c1-2-3-10-19-14-7-4-12(5-8-14)13-6-9-16(18)15(17)11-13/h4-9,11H,2-3,10H2,1H3
InChIKeySZQAADOPOFRLIL-UHFFFAOYSA-N
MW278.75 g/mol
LogP5.32
Rot. Bonds5

About 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene

4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene (PubChem CID 69208522) has the molecular formula C16H16ClFO and a molecular weight of 278.75 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
PubChem CID69208522
Molecular FormulaC16H16ClFO
Molecular Weight278.75 g/mol
Exact Mass278.09
IUPAC Name4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
SMILESCCCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFO/c1-2-3-10-19-14-7-4-12(5-8-14)13-6-9-16(18)15(17)11-13/h4-9,11H,2-3,10H2,1H3
InChIKeySZQAADOPOFRLIL-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.75
LogP ≤ 55.32
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

2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
CID 55092971
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
CID 5218055
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672
5-(3-chloro-4-fluorophenoxy)pentan-1-amine
CID 63877786
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene?
The IUPAC name of 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene (CID 69208522) is 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene is CCCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene?
The InChIKey is SZQAADOPOFRLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO/c1-2-3-10-19-14-7-4-12(5-8-14)13-6-9-16(18)15(17)11-13/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene?
4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene has a molecular weight of 278.75 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene is sourced from PubChem (CID 69208522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).