1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene

C17H17Cl2FO — CID 63447690

IUPAC1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene
SMILESCCOc1ccc(C)cc1C(Cl)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H17Cl2FO/c1-3-21-17-8-7-11(2)9-13(17)15(19)10-12-14(18)5-4-6-16(12)20/h4-9,15H,3,10H2,1-2H3
InChIKeyBGJHOKDIPUSBPW-UHFFFAOYSA-N
MW327.23 g/mol
LogP5.71
Rot. Bonds5

About 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene

1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene (PubChem CID 63447690) has the molecular formula C17H17Cl2FO and a molecular weight of 327.23 g/mol. Its IUPAC name is 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene
PubChem CID63447690
Molecular FormulaC17H17Cl2FO
Molecular Weight327.23 g/mol
Exact Mass326.06
IUPAC Name1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene
SMILESCCOc1ccc(C)cc1C(Cl)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H17Cl2FO/c1-3-21-17-8-7-11(2)9-13(17)15(19)10-12-14(18)5-4-6-16(12)20/h4-9,15H,3,10H2,1-2H3
InChIKeyBGJHOKDIPUSBPW-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.23
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63518829
1,2-dichloro-3-[chloro-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 63443873
1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene
CID 114029596
(3-chloro-2-fluorophenyl)-(2-ethoxy-5-methylphenyl)methanol
CID 81266896
(2,6-difluorophenyl)-(2-ethoxy-5-methylphenyl)methanamine
CID 62302991
2-chloro-4-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1-fluorobenzene
CID 82879816
1-chloro-2-[2-chloro-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63434219
1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63429035
1-chloro-2-[2-chloro-2-[2-(difluoromethoxy)phenyl]ethyl]-3-fluorobenzene
CID 63518476
2-(2-chloro-6-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106857068
1-chloro-2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]-3-fluorobenzene
CID 65433307

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene (CID 63447690) is 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene is CCOc1ccc(C)cc1C(Cl)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene?
The InChIKey is BGJHOKDIPUSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FO/c1-3-21-17-8-7-11(2)9-13(17)15(19)10-12-14(18)5-4-6-16(12)20/h4-9,15H,3,10H2,1-2H3.
What are the key properties of 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene?
1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene has a molecular weight of 327.23 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene is sourced from PubChem (CID 63447690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).