2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene

C16H16ClFO — CID 90707845

IUPAC2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene
SMILESCOCCCc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFO/c1-19-10-2-3-12-4-6-13(7-5-12)14-8-9-16(18)15(17)11-14/h4-9,11H,2-3,10H2,1H3
InChIKeyMTBCESYKXWWYLV-UHFFFAOYSA-N
MW278.75 g/mol
LogP4.73
Rot. Bonds5

About 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene

2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene (PubChem CID 90707845) has the molecular formula C16H16ClFO and a molecular weight of 278.75 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene
PubChem CID90707845
Molecular FormulaC16H16ClFO
Molecular Weight278.75 g/mol
Exact Mass278.09
IUPAC Name2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene
SMILESCOCCCc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFO/c1-19-10-2-3-12-4-6-13(7-5-12)14-8-9-16(18)15(17)11-14/h4-9,11H,2-3,10H2,1H3
InChIKeyMTBCESYKXWWYLV-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 54.73
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-Chloro-3-(5-methoxypentyl)benzene
CID 177647358
2-Chloro-1-fluoro-4-(3-methoxypropyl)benzene
CID 10910600
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
2-[4-(3-Chloro-4-fluorophenyl)phenyl]ethanol
CID 17840695
2-[4-(3-Chloro-4-fluorophenyl)phenyl]ethyl methanesulfonate
CID 17840698
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)benzene
CID 18332041
1-Chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene
CID 18332055
1-Chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344076
1-Chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene
CID 18344087
2-[4-(4-Chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene
CID 18344205
2-[Chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene
CID 18344230
3-Chloro-4-fluoro-4'-methyl-1,1'-biphenyl
CID 18518750

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene (CID 90707845) is 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene is COCCCc1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene?
The InChIKey is MTBCESYKXWWYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO/c1-19-10-2-3-12-4-6-13(7-5-12)14-8-9-16(18)15(17)11-14/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene?
2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene has a molecular weight of 278.75 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[4-(3-methoxypropyl)phenyl]benzene is sourced from PubChem (CID 90707845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).