(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone

C12H16F2O2 — CID 105127389

IUPAC(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESO=C(C1=COCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C12H16F2O2/c13-12(14)5-3-9(4-6-12)11(15)10-2-1-7-16-8-10/h8-9H,1-7H2
InChIKeyNBVUGOCYHKFSPH-UHFFFAOYSA-N
MW230.25 g/mol
LogP3.08
Rot. Bonds2

About (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone

(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone (PubChem CID 105127389) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
PubChem CID105127389
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESO=C(C1=COCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C12H16F2O2/c13-12(14)5-3-9(4-6-12)11(15)10-2-1-7-16-8-10/h8-9H,1-7H2
InChIKeyNBVUGOCYHKFSPH-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one
CID 134882157
3-(3,4-dihydro-2H-pyran-5-yl)cyclohexanone
CID 12461795
2-Cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090573
1-(3,4-dihydro-2H-pyran-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311567
3,4-dihydro-2H-pyran-5-yl-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105127365
3,4-dihydro-2H-pyran-5-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105127369
3,4-dihydro-2H-pyran-5-yl-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105127417
(4,4-Difluorocyclohexyl)-(2,3-dihydrofuran-4-yl)methanone
CID 130579792
(2S,3R)-2-cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090574
2-(3,4-dihydro-2H-pyran-5-yl)cyclohexan-1-one
CID 14910840
2-Cyclohexyl-5-methyl-2,3-dihydropyran-4-one
CID 86228817
2-cyclobutyl-1-(3,4-dihydro-2H-pyran-5-yl)ethanone
CID 103168064

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone (CID 105127389) is (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone is O=C(C1=COCCC1)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The InChIKey is NBVUGOCYHKFSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c13-12(14)5-3-9(4-6-12)11(15)10-2-1-7-16-8-10/h8-9H,1-7H2.
What are the key properties of (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone has a molecular weight of 230.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone is sourced from PubChem (CID 105127389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).