(4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

C15H23F — CID 102286380

IUPAC(4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC=C(C)[C@H]1CC=C2CCC[C@H](C)[C@@]2(CF)C1
InChIInChI=1S/C15H23F/c1-11(2)13-7-8-14-6-4-5-12(3)15(14,9-13)10-16/h8,12-13H,1,4-7,9-10H2,2-3H3/t12-,13-,15-/m0/s1
InChIKeyFOELBWFRHHRGSW-YDHLFZDLSA-N
MW222.35 g/mol
LogP4.67
Rot. Bonds2

About (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

(4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 102286380) has the molecular formula C15H23F and a molecular weight of 222.35 g/mol. Its IUPAC name is (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID102286380
Molecular FormulaC15H23F
Molecular Weight222.35 g/mol
Exact Mass222.18
IUPAC Name(4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC=C(C)[C@H]1CC=C2CCC[C@H](C)[C@@]2(CF)C1
InChIInChI=1S/C15H23F/c1-11(2)13-7-8-14-6-4-5-12(3)15(14,9-13)10-16/h8,12-13H,1,4-7,9-10H2,2-3H3/t12-,13-,15-/m0/s1
InChIKeyFOELBWFRHHRGSW-YDHLFZDLSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.67
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

(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
(4R)-6,6-difluoro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11052100
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 67811623
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylcyclohexene
CID 71343459
(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68966813
3-(4-prop-1-en-2-ylcyclohexen-1-yl)propan-1-ol
CID 15222644
(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68965556
2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
CID 15433129
[(4R)-4-prop-1-en-2-ylcyclopenten-1-yl]methanol
CID 102093569
(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 118596934
2-(4-prop-1-en-2-ylcyclohexen-1-yl)propanal
CID 141352216
(4S)-1-[(E)-but-1-en-3-ynyl]-4-prop-1-en-2-ylcyclohexene
CID 101100723

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 102286380) is (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene is C=C(C)[C@H]1CC=C2CCC[C@H](C)[C@@]2(CF)C1.
What is the InChIKey of (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is FOELBWFRHHRGSW-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H23F/c1-11(2)13-7-8-14-6-4-5-12(3)15(14,9-13)10-16/h8,12-13H,1,4-7,9-10H2,2-3H3/t12-,13-,15-/m0/s1.
What are the key properties of (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
(4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene has a molecular weight of 222.35 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6S)-4a-(fluoromethyl)-4-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 102286380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).