1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene

C17H16Cl3FO — CID 163669209

IUPAC1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene
SMILESCOc1ccc(C(CCl)C(CCl)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H16Cl3FO/c1-22-13-5-2-11(3-6-13)14(9-18)15(10-19)12-4-7-16(20)17(21)8-12/h2-8,14-15H,9-10H2,1H3
InChIKeyJBBABDSNWSGVFL-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.83
Rot. Bonds6

About 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene

1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene (PubChem CID 163669209) has the molecular formula C17H16Cl3FO and a molecular weight of 361.67 g/mol. Its IUPAC name is 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene
PubChem CID163669209
Molecular FormulaC17H16Cl3FO
Molecular Weight361.67 g/mol
Exact Mass360.03
IUPAC Name1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene
SMILESCOc1ccc(C(CCl)C(CCl)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H16Cl3FO/c1-22-13-5-2-11(3-6-13)14(9-18)15(10-19)12-4-7-16(20)17(21)8-12/h2-8,14-15H,9-10H2,1H3
InChIKeyJBBABDSNWSGVFL-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.83
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

3-amino-1-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 107994868
4-chloro-3-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43721457
[2-(4-chloro-3-fluorophenyl)-1-(4-methoxyphenyl)ethyl]hydrazine
CID 107894760
3-amino-1-(3-chloro-4-fluorophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 82876372
1-(4-chloro-3-fluorophenyl)-N-ethoxyethanamine
CID 83069552
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-(4-chloro-3-fluorophenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 107992337
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 83058969
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine
CID 107897068
1-(4-chloro-3-fluorophenyl)-1-(3-methoxyphenyl)-N-methylmethanamine
CID 107991860
1-chloro-2-fluoro-4-[2-(4-methoxyphenyl)ethoxy]benzene
CID 82727338
5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 55158103

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene (CID 163669209) is 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene is COc1ccc(C(CCl)C(CCl)c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene?
The InChIKey is JBBABDSNWSGVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3FO/c1-22-13-5-2-11(3-6-13)14(9-18)15(10-19)12-4-7-16(20)17(21)8-12/h2-8,14-15H,9-10H2,1H3.
What are the key properties of 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene?
1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene has a molecular weight of 361.67 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1,4-dichloro-3-(4-methoxyphenyl)butan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 163669209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).