(5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene

C9H9Cl2F3 — CID 146232099

IUPAC(5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene
SMILESC[C@@H](C1=CC(Cl)=C[C@@H](Cl)C1)C(F)(F)F
InChIInChI=1S/C9H9Cl2F3/c1-5(9(12,13)14)6-2-7(10)4-8(11)3-6/h2,4-5,8H,3H2,1H3/t5-,8-/m0/s1
InChIKeyHXELLETULOMTBI-XNCJUZBTSA-N
MW245.07 g/mol
LogP4.24
Rot. Bonds1

About (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene

(5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene (PubChem CID 146232099) has the molecular formula C9H9Cl2F3 and a molecular weight of 245.07 g/mol. Its IUPAC name is (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene
PubChem CID146232099
Molecular FormulaC9H9Cl2F3
Molecular Weight245.07 g/mol
Exact Mass244.00
IUPAC Name(5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene
SMILESC[C@@H](C1=CC(Cl)=C[C@@H](Cl)C1)C(F)(F)F
InChIInChI=1S/C9H9Cl2F3/c1-5(9(12,13)14)6-2-7(10)4-8(11)3-6/h2,4-5,8H,3H2,1H3/t5-,8-/m0/s1
InChIKeyHXELLETULOMTBI-XNCJUZBTSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene?
The IUPAC name of (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene (CID 146232099) is (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene is C[C@@H](C1=CC(Cl)=C[C@@H](Cl)C1)C(F)(F)F.
What is the InChIKey of (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene?
The InChIKey is HXELLETULOMTBI-XNCJUZBTSA-N. The full InChI is InChI=1S/C9H9Cl2F3/c1-5(9(12,13)14)6-2-7(10)4-8(11)3-6/h2,4-5,8H,3H2,1H3/t5-,8-/m0/s1.
What are the key properties of (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene?
(5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene has a molecular weight of 245.07 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5-dichloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 146232099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).