1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene

C14H7Cl5F2O — CID 134617265

IUPAC1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene
SMILESCOc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(C(F)F)c1
InChIInChI=1S/C14H7Cl5F2O/c1-22-5-2-3-6(7(4-5)14(20)21)8-9(15)11(17)13(19)12(18)10(8)16/h2-4,14H,1H3
InChIKeyLQPPCUULBGXFHZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP7.57
Rot. Bonds3

About 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene

1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene (PubChem CID 134617265) has the molecular formula C14H7Cl5F2O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene
PubChem CID134617265
Molecular FormulaC14H7Cl5F2O
Molecular Weight406.47 g/mol
Exact Mass403.89
IUPAC Name1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene
SMILESCOc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(C(F)F)c1
InChIInChI=1S/C14H7Cl5F2O/c1-22-5-2-3-6(7(4-5)14(20)21)8-9(15)11(17)13(19)12(18)10(8)16/h2-4,14H,1H3
InChIKeyLQPPCUULBGXFHZ-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trichloro-2-[2-(difluoromethyl)-5-methoxyphenyl]benzene
CID 118831917
2-(difluoromethyl)-4-methoxyaniline
CID 45091134
1-(2-chlorophenyl)-2-(difluoromethyl)-4-ethoxybenzene
CID 141265630
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
1,3,5-trichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 134628384
1,3-dichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 119018458
1-(1-bromo-2,2-difluoroethyl)-2-chloro-4-methoxybenzene
CID 103514539
1-(4-chlorophenyl)-4-methoxy-2-propan-2-ylbenzene
CID 59664827
1-[2-chloro-3-(difluoromethyl)-5-methoxyphenyl]ethanone
CID 171002234
1-(2-chloro-5-methoxyphenyl)-N-methylethanamine
CID 84733712
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
CID 118826042

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene (CID 134617265) is 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene is COc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(C(F)F)c1.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene?
The InChIKey is LQPPCUULBGXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl5F2O/c1-22-5-2-3-6(7(4-5)14(20)21)8-9(15)11(17)13(19)12(18)10(8)16/h2-4,14H,1H3.
What are the key properties of 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene?
1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene has a molecular weight of 406.47 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[2-(difluoromethyl)-4-methoxyphenyl]benzene is sourced from PubChem (CID 134617265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).