2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen

C30H40Cl2F6O2 — CID 158337726

IUPAC2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen
SMILESCc1ccc(OC(F)(F)C2CCC(C)CC2)c(Cl)c1F.Cc1ccc(OC(F)(F)C2CCC(C)CC2)c(F)c1Cl.[H][H].[H][H]
InChIInChI=1S/2C15H18ClF3O.2H2/c1-9-3-6-11(7-4-9)15(18,19)20-12-8-5-10(2)14(17)13(12)16;1-9-3-6-11(7-4-9)15(18,19)20-12-8-5-10(2)13(16)14(12)17;;/h2*5,8-9,11H,3-4,6-7H2,1-2H3;2*1H
InChIKeyGQUBNVVCBPJKLG-UHFFFAOYSA-N
MW617.54 g/mol
LogP11.66
Rot. Bonds6

About 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen

2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen (PubChem CID 158337726) has the molecular formula C30H40Cl2F6O2 and a molecular weight of 617.54 g/mol. Its IUPAC name is 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen.

Molecular Properties

Compound Name2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen
PubChem CID158337726
Molecular FormulaC30H40Cl2F6O2
Molecular Weight617.54 g/mol
Exact Mass616.23
IUPAC Name2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen
SMILESCc1ccc(OC(F)(F)C2CCC(C)CC2)c(Cl)c1F.Cc1ccc(OC(F)(F)C2CCC(C)CC2)c(F)c1Cl.[H][H].[H][H]
InChIInChI=1S/2C15H18ClF3O.2H2/c1-9-3-6-11(7-4-9)15(18,19)20-12-8-5-10(2)14(17)13(12)16;1-9-3-6-11(7-4-9)15(18,19)20-12-8-5-10(2)13(16)14(12)17;;/h2*5,8-9,11H,3-4,6-7H2,1-2H3;2*1H
InChIKeyGQUBNVVCBPJKLG-UHFFFAOYSA-N
XLogP11.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen?
The IUPAC name of 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen (CID 158337726) is 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen.
What is the SMILES notation for 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen?
The canonical SMILES for 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen is Cc1ccc(OC(F)(F)C2CCC(C)CC2)c(Cl)c1F.Cc1ccc(OC(F)(F)C2CCC(C)CC2)c(F)c1Cl.[H][H].[H][H].
What is the InChIKey of 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen?
The InChIKey is GQUBNVVCBPJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18ClF3O.2H2/c1-9-3-6-11(7-4-9)15(18,19)20-12-8-5-10(2)14(17)13(12)16;1-9-3-6-11(7-4-9)15(18,19)20-12-8-5-10(2)13(16)14(12)17;;/h2*5,8-9,11H,3-4,6-7H2,1-2H3;2*1H.
What are the key properties of 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen?
2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen has a molecular weight of 617.54 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-4-methylbenzene;3-chloro-1-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluoro-4-methylbenzene;molecular hydrogen is sourced from PubChem (CID 158337726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).