5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene

C17H21F3 — CID 169282325

IUPAC5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene
SMILESCC1=C[C@](C)(c2cc(F)c(F)c(F)c2)C(C(C)C)CC1
InChIInChI=1S/C17H21F3/c1-10(2)13-6-5-11(3)9-17(13,4)12-7-14(18)16(20)15(19)8-12/h7-10,13H,5-6H2,1-4H3/t13?,17-/m1/s1
InChIKeyVLTWHQVYBDVDAL-LRHAYUFXSA-N
MW282.35 g/mol
LogP5.37
Rot. Bonds2

About 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene

5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene (PubChem CID 169282325) has the molecular formula C17H21F3 and a molecular weight of 282.35 g/mol. Its IUPAC name is 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene
PubChem CID169282325
Molecular FormulaC17H21F3
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene
SMILESCC1=C[C@](C)(c2cc(F)c(F)c(F)c2)C(C(C)C)CC1
InChIInChI=1S/C17H21F3/c1-10(2)13-6-5-11(3)9-17(13,4)12-7-14(18)16(20)15(19)8-12/h7-10,13H,5-6H2,1-4H3/t13?,17-/m1/s1
InChIKeyVLTWHQVYBDVDAL-LRHAYUFXSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

1-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-2,3,5-trifluorobenzene
CID 169282371
2,2,3,3-tetrafluoro-4a,6-dimethyl-8,8a-dihydro-7H-1,4-benzodioxine
CID 162604526
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
(1R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,5,6-tetrahydronaphthalene-4a,8a-diamine
CID 121420218
1-(3,5-difluorophenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 63407873
3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
CID 23426943
1-(2,4-difluorophenyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 63409045
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
1-(2-fluoro-4,6-dimethylphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 106880612
2-methyl-2-propan-2-yl-6-(3,4,5-trifluorophenyl)morpholine
CID 114497559
1,2,3-trifluoro-5-[1-(3,4,5-trifluorophenyl)ethyl]benzene
CID 90465484
CID 59887565
CID 59887565

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene (CID 169282325) is 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene is CC1=C[C@](C)(c2cc(F)c(F)c(F)c2)C(C(C)C)CC1.
What is the InChIKey of 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene?
The InChIKey is VLTWHQVYBDVDAL-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H21F3/c1-10(2)13-6-5-11(3)9-17(13,4)12-7-14(18)16(20)15(19)8-12/h7-10,13H,5-6H2,1-4H3/t13?,17-/m1/s1.
What are the key properties of 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene?
5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene has a molecular weight of 282.35 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1,3-dimethyl-6-propan-2-ylcyclohex-2-en-1-yl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 169282325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).