(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene

C17H29F — CID 59842318

IUPAC(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCC(C)C1CC=C2C[C@@H](F)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C17H29F/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h6,11-12,14-16H,7-10H2,1-5H3/t14-,15?,16?,17-/m0/s1
InChIKeyLZMKQDWVVJOMDP-OTBWCIGPSA-N
MW252.42 g/mol
LogP5.39
Rot. Bonds2

About (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene

(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 59842318) has the molecular formula C17H29F and a molecular weight of 252.42 g/mol. Its IUPAC name is (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID59842318
Molecular FormulaC17H29F
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Name(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCC(C)C1CC=C2C[C@@H](F)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C17H29F/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h6,11-12,14-16H,7-10H2,1-5H3/t14-,15?,16?,17-/m0/s1
InChIKeyLZMKQDWVVJOMDP-OTBWCIGPSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.42
LogP ≤ 55.39
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

(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol
CID 118894081
(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile
CID 130177789
(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 67465830
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10971139
1-[(13S,17S)-3-fluoro-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253644
methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 130177790
1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57310152
ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 130177852
1-(3-fluoro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123973987
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312024

Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 59842318) is (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene is CC(C)C1CC=C2C[C@@H](F)CC[C@]2(C)C1C(C)C.
What is the InChIKey of (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is LZMKQDWVVJOMDP-OTBWCIGPSA-N. The full InChI is InChI=1S/C17H29F/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h6,11-12,14-16H,7-10H2,1-5H3/t14-,15?,16?,17-/m0/s1.
What are the key properties of (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene has a molecular weight of 252.42 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 59842318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).