4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene

C13H18ClF — CID 170072210

IUPAC4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene
SMILESCCC(C)CC1=C(CCl)C=CCC=C1F
InChIInChI=1S/C13H18ClF/c1-3-10(2)8-12-11(9-14)6-4-5-7-13(12)15/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyRSQJSTRBTUALSX-UHFFFAOYSA-N
MW228.74 g/mol
LogP4.77
Rot. Bonds4

About 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene

4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene (PubChem CID 170072210) has the molecular formula C13H18ClF and a molecular weight of 228.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene
PubChem CID170072210
Molecular FormulaC13H18ClF
Molecular Weight228.74 g/mol
Exact Mass228.11
IUPAC Name4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene
SMILESCCC(C)CC1=C(CCl)C=CCC=C1F
InChIInChI=1S/C13H18ClF/c1-3-10(2)8-12-11(9-14)6-4-5-7-13(12)15/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyRSQJSTRBTUALSX-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 54.77
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 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene?
The IUPAC name of 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene (CID 170072210) is 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene is CCC(C)CC1=C(CCl)C=CCC=C1F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene?
The InChIKey is RSQJSTRBTUALSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF/c1-3-10(2)8-12-11(9-14)6-4-5-7-13(12)15/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene?
4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene has a molecular weight of 228.74 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 170072210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).