3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane

C21H44F2 — CID 178021442

IUPAC3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane
SMILESC.CC.CC.CC.CC1CC(F)(F)CCC1C1C=CCCCC1
InChIInChI=1S/C14H22F2.3C2H6.CH4/c1-11-10-14(15,16)9-8-13(11)12-6-4-2-3-5-7-12;3*1-2;/h4,6,11-13H,2-3,5,7-10H2,1H3;3*1-2H3;1H4
InChIKeyUFJGIBAZTCAZDZ-UHFFFAOYSA-N
MW334.58 g/mol
LogP8.52
Rot. Bonds1

About 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane

3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane (PubChem CID 178021442) has the molecular formula C21H44F2 and a molecular weight of 334.58 g/mol. Its IUPAC name is 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane.

Molecular Properties

Compound Name3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane
PubChem CID178021442
Molecular FormulaC21H44F2
Molecular Weight334.58 g/mol
Exact Mass334.34
IUPAC Name3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane
SMILESC.CC.CC.CC.CC1CC(F)(F)CCC1C1C=CCCCC1
InChIInChI=1S/C14H22F2.3C2H6.CH4/c1-11-10-14(15,16)9-8-13(11)12-6-4-2-3-5-7-12;3*1-2;/h4,6,11-13H,2-3,5,7-10H2,1H3;3*1-2H3;1H4
InChIKeyUFJGIBAZTCAZDZ-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 145030082
(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
(3R)-3-cyclohexylcycloheptene
CID 72711475
(1S,2Z,8R)-bicyclo[6.1.0]non-2-ene
CID 12739610
3-(3-methylcyclopentyl)cycloheptene
CID 163966281
ethane;(1Z,3Z)-5-methylcyclonona-1,3-diene
CID 143054449
(1Z)-3-methylcyclooctene
CID 5352586
(1E)-3-methylcyclodecene
CID 5352563
3-methylcycloundecene
CID 54531806
(1Z)-3-methylcyclodecene
CID 6430931
(1Z)-3-methylcyclopentadecene
CID 140520640
3-(2-methoxycyclopentyl)cyclohexene
CID 139470470

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane?
The IUPAC name of 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane (CID 178021442) is 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane.
What is the SMILES notation for 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane?
The canonical SMILES for 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane is C.CC.CC.CC.CC1CC(F)(F)CCC1C1C=CCCCC1.
What is the InChIKey of 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane?
The InChIKey is UFJGIBAZTCAZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2.3C2H6.CH4/c1-11-10-14(15,16)9-8-13(11)12-6-4-2-3-5-7-12;3*1-2;/h4,6,11-13H,2-3,5,7-10H2,1H3;3*1-2H3;1H4.
What are the key properties of 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane?
3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane has a molecular weight of 334.58 g/mol, XLogP of 8.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoro-2-methylcyclohexyl)cycloheptene;ethane;methane is sourced from PubChem (CID 178021442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).