(3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene

C9H15F3 — CID 137420305

IUPAC(3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene
SMILESC=C[C@@H](CCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3/c1-4-8(7(2)3)5-6-9(10,11)12/h4,7-8H,1,5-6H2,2-3H3/t8-/m0/s1
InChIKeyKXPJRJUQWXMXPM-QMMMGPOBSA-N
MW180.21 g/mol
LogP3.79
Rot. Bonds4

About (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene

(3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene (PubChem CID 137420305) has the molecular formula C9H15F3 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene.

Molecular Properties

Compound Name(3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene
PubChem CID137420305
Molecular FormulaC9H15F3
Molecular Weight180.21 g/mol
Exact Mass180.11
IUPAC Name(3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene
SMILESC=C[C@@H](CCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3/c1-4-8(7(2)3)5-6-9(10,11)12/h4,7-8H,1,5-6H2,2-3H3/t8-/m0/s1
InChIKeyKXPJRJUQWXMXPM-QMMMGPOBSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 53.79
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

3-methylbut-1-ene;1,1,1-trifluoropentane
CID 177138498
6,6,6-trifluorohex-1-en-3-amine
CID 79954606
7-methyl-3-propan-2-ylocta-1,6-diene
CID 59961464
ethane;1,1,1,7,7,7-hexafluoro-4-methylheptane
CID 169212435
ethane;1,1,1-trifluoro-4-methylpentane
CID 142517870
6,6,6-trifluoro-2-methylhexan-3-ol
CID 64566136
1,1,1,9,9,9-hexafluoro-5-propan-2-ylnonane
CID 162503519
2-ethenyl-6,6,6-trifluorohexan-1-ol
CID 89142084
1,1,1-trifluoro-6,7-dimethyloctane
CID 162600398
1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane
CID 174826458
1,1,1-trifluoro-8-methylnon-4-ene
CID 123891498
1,1,1-trifluoro-7-methyl-4-(3,3,3-trifluoropropyl)octane
CID 162503458

Frequently Asked Questions

What is the IUPAC name of (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene?
The IUPAC name of (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene (CID 137420305) is (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene.
What is the SMILES notation for (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene?
The canonical SMILES for (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene is C=C[C@@H](CCC(F)(F)F)C(C)C.
What is the InChIKey of (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene?
The InChIKey is KXPJRJUQWXMXPM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15F3/c1-4-8(7(2)3)5-6-9(10,11)12/h4,7-8H,1,5-6H2,2-3H3/t8-/m0/s1.
What are the key properties of (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene?
(3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene has a molecular weight of 180.21 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6,6-trifluoro-3-propan-2-ylhex-1-ene is sourced from PubChem (CID 137420305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).