1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene

C17H21F5O — CID 20576240

IUPAC1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)OC2CCC(CCCF)CC2)c(F)c1F
InChIInChI=1S/C17H21F5O/c1-11-4-9-14(16(20)15(11)19)17(21,22)23-13-7-5-12(6-8-13)3-2-10-18/h4,9,12-13H,2-3,5-8,10H2,1H3
InChIKeyWPCWDHOTJIFLMD-UHFFFAOYSA-N
MW336.34 g/mol
LogP5.65
Rot. Bonds6

About 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene

1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene (PubChem CID 20576240) has the molecular formula C17H21F5O and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
PubChem CID20576240
Molecular FormulaC17H21F5O
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)OC2CCC(CCCF)CC2)c(F)c1F
InChIInChI=1S/C17H21F5O/c1-11-4-9-14(16(20)15(11)19)17(21,22)23-13-7-5-12(6-8-13)3-2-10-18/h4,9,12-13H,2-3,5-8,10H2,1H3
InChIKeyWPCWDHOTJIFLMD-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[difluoro-(4-propylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20576292
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20705610
2-fluoro-4-[4-(6-fluorohexyl)cyclohexyl]-1-methylbenzene
CID 20663566
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 143772822
1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene
CID 59592380
2-[4-[[4-(1,1-dichloropropyl)cyclohexyl]oxy-difluoromethyl]-2,3-difluorophenyl]-5-(4-propylcyclohexyl)pyrimidine
CID 20576307
1-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328968
3,4,5,6-tetrafluoro-2-[4-(3-fluoropropyl)cyclohexyl]-7-methyl-9H-fluorene
CID 144909525
1-(3-fluoropropyl)-4-methylcyclohexane
CID 166888842
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
1-cyclopropyl-1-(2,3-difluoro-4-methylphenyl)-2-methoxyethanol
CID 107512307
1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene
CID 20663462

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene (CID 20576240) is 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(C(F)(F)OC2CCC(CCCF)CC2)c(F)c1F.
What is the InChIKey of 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is WPCWDHOTJIFLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O/c1-11-4-9-14(16(20)15(11)19)17(21,22)23-13-7-5-12(6-8-13)3-2-10-18/h4,9,12-13H,2-3,5-8,10H2,1H3.
What are the key properties of 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene?
1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 336.34 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 20576240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).