1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene

C10H14ClF — CID 146335413

IUPAC1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1(C)C(Cl)=CC=CC1F
InChIInChI=1S/C10H14ClF/c1-7(2)10(3)8(11)5-4-6-9(10)12/h4-7,9H,1-3H3
InChIKeyRTXATWAOFXSWTP-UHFFFAOYSA-N
MW188.67 g/mol
LogP3.68
Rot. Bonds1

About 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene

1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene (PubChem CID 146335413) has the molecular formula C10H14ClF and a molecular weight of 188.67 g/mol. Its IUPAC name is 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene
PubChem CID146335413
Molecular FormulaC10H14ClF
Molecular Weight188.67 g/mol
Exact Mass188.08
IUPAC Name1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1(C)C(Cl)=CC=CC1F
InChIInChI=1S/C10H14ClF/c1-7(2)10(3)8(11)5-4-6-9(10)12/h4-7,9H,1-3H3
InChIKeyRTXATWAOFXSWTP-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.67
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene (CID 146335413) is 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene is CC(C)C1(C)C(Cl)=CC=CC1F.
What is the InChIKey of 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is RTXATWAOFXSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF/c1-7(2)10(3)8(11)5-4-6-9(10)12/h4-7,9H,1-3H3.
What are the key properties of 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene?
1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 188.67 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-6-methyl-6-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 146335413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).