2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane

C19H29F3O — CID 54413319

IUPAC2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane
SMILESCC1=C(F)CC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C19H29F3O/c1-12-3-5-16(11-17(12)20)14-6-8-15(9-7-14)18-10-4-13(2)19(21,22)23-18/h13-16,18H,3-11H2,1-2H3
InChIKeyVVRDTVPYBKFJHZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP6.24
Rot. Bonds2

About 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane

2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane (PubChem CID 54413319) has the molecular formula C19H29F3O and a molecular weight of 330.43 g/mol. Its IUPAC name is 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane.

Molecular Properties

Compound Name2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane
PubChem CID54413319
Molecular FormulaC19H29F3O
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane
SMILESCC1=C(F)CC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C19H29F3O/c1-12-3-5-16(11-17(12)20)14-6-8-15(9-7-14)18-10-4-13(2)19(21,22)23-18/h13-16,18H,3-11H2,1-2H3
InChIKeyVVRDTVPYBKFJHZ-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane?
The IUPAC name of 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane (CID 54413319) is 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane.
What is the SMILES notation for 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane?
The canonical SMILES for 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane is CC1=C(F)CC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1.
What is the InChIKey of 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane?
The InChIKey is VVRDTVPYBKFJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O/c1-12-3-5-16(11-17(12)20)14-6-8-15(9-7-14)18-10-4-13(2)19(21,22)23-18/h13-16,18H,3-11H2,1-2H3.
What are the key properties of 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane?
2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane has a molecular weight of 330.43 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-3-methyloxane is sourced from PubChem (CID 54413319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).