(4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene

C12H20ClF3 — CID 174085420

IUPAC(4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene
SMILESC=CC(Cl)[C@H](C)[C@@H](C)[C@H](C)[C@H](C)C(F)(F)F
InChIInChI=1S/C12H20ClF3/c1-6-11(13)9(4)7(2)8(3)10(5)12(14,15)16/h6-11H,1H2,2-5H3/t7-,8-,9+,10-,11?/m0/s1
InChIKeyQQQSGTLHQDWXNA-GEPHSGDCSA-N
MW256.74 g/mol
LogP4.89
Rot. Bonds5

About (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene

(4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene (PubChem CID 174085420) has the molecular formula C12H20ClF3 and a molecular weight of 256.74 g/mol. Its IUPAC name is (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene.

Molecular Properties

Compound Name(4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene
PubChem CID174085420
Molecular FormulaC12H20ClF3
Molecular Weight256.74 g/mol
Exact Mass256.12
IUPAC Name(4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene
SMILESC=CC(Cl)[C@H](C)[C@@H](C)[C@H](C)[C@H](C)C(F)(F)F
InChIInChI=1S/C12H20ClF3/c1-6-11(13)9(4)7(2)8(3)10(5)12(14,15)16/h6-11H,1H2,2-5H3/t7-,8-,9+,10-,11?/m0/s1
InChIKeyQQQSGTLHQDWXNA-GEPHSGDCSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene?
The IUPAC name of (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene (CID 174085420) is (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene.
What is the SMILES notation for (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene?
The canonical SMILES for (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene is C=CC(Cl)[C@H](C)[C@@H](C)[C@H](C)[C@H](C)C(F)(F)F.
What is the InChIKey of (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene?
The InChIKey is QQQSGTLHQDWXNA-GEPHSGDCSA-N. The full InChI is InChI=1S/C12H20ClF3/c1-6-11(13)9(4)7(2)8(3)10(5)12(14,15)16/h6-11H,1H2,2-5H3/t7-,8-,9+,10-,11?/m0/s1.
What are the key properties of (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene?
(4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene has a molecular weight of 256.74 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7S)-3-chloro-8,8,8-trifluoro-4,5,6,7-tetramethyloct-1-ene is sourced from PubChem (CID 174085420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).