2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene

C15H11ClF4O — CID 82799527

IUPAC2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCOc1cc(F)c(C(Cl)c2c(F)ccc(C)c2F)c(F)c1
InChIInChI=1S/C15H11ClF4O/c1-7-3-4-9(17)13(15(7)20)14(16)12-10(18)5-8(21-2)6-11(12)19/h3-6,14H,1-2H3
InChIKeyOCCRVOOSCXXCCF-UHFFFAOYSA-N
MW318.70 g/mol
LogP4.89
Rot. Bonds3

About 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene

2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene (PubChem CID 82799527) has the molecular formula C15H11ClF4O and a molecular weight of 318.70 g/mol. Its IUPAC name is 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
PubChem CID82799527
Molecular FormulaC15H11ClF4O
Molecular Weight318.70 g/mol
Exact Mass318.04
IUPAC Name2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCOc1cc(F)c(C(Cl)c2c(F)ccc(C)c2F)c(F)c1
InChIInChI=1S/C15H11ClF4O/c1-7-3-4-9(17)13(15(7)20)14(16)12-10(18)5-8(21-2)6-11(12)19/h3-6,14H,1-2H3
InChIKeyOCCRVOOSCXXCCF-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 54.89
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-[chloro-(3-methoxy-4-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63427430
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran
CID 61082313
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
(2,6-difluoro-3-methylphenyl)-(3,5-dimethoxyphenyl)methanamine
CID 105013679
2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
CID 63427678
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816267
2-[chloro-(4-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816333
1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
CID 82816424
2-[chloro-(2,4-difluorophenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816483
2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82815966
2-[(5-bromo-2-chlorophenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
CID 63427637
1-(2,6-difluoro-3-methylphenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 82797199

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene (CID 82799527) is 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene is COc1cc(F)c(C(Cl)c2c(F)ccc(C)c2F)c(F)c1.
What is the InChIKey of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is OCCRVOOSCXXCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4O/c1-7-3-4-9(17)13(15(7)20)14(16)12-10(18)5-8(21-2)6-11(12)19/h3-6,14H,1-2H3.
What are the key properties of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene?
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 318.70 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82799527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).