3-(chloromethyl)-1,1,1-trifluorohexane

C7H12ClF3 — CID 165443455

IUPAC3-(chloromethyl)-1,1,1-trifluorohexane
SMILESCCCC(CCl)CC(F)(F)F
InChIInChI=1S/C7H12ClF3/c1-2-3-6(5-8)4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyAXTRUZKWWXCOOY-UHFFFAOYSA-N
MW188.62 g/mol
LogP3.59
Rot. Bonds4

About 3-(chloromethyl)-1,1,1-trifluorohexane

3-(chloromethyl)-1,1,1-trifluorohexane (PubChem CID 165443455) has the molecular formula C7H12ClF3 and a molecular weight of 188.62 g/mol. Its IUPAC name is 3-(chloromethyl)-1,1,1-trifluorohexane.

Molecular Properties

Compound Name3-(chloromethyl)-1,1,1-trifluorohexane
PubChem CID165443455
Molecular FormulaC7H12ClF3
Molecular Weight188.62 g/mol
Exact Mass188.06
IUPAC Name3-(chloromethyl)-1,1,1-trifluorohexane
SMILESCCCC(CCl)CC(F)(F)F
InChIInChI=1S/C7H12ClF3/c1-2-3-6(5-8)4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyAXTRUZKWWXCOOY-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-methoxy-2-methylheptane
CID 165445702
1,1,1,3,3,7,7,9,9,9-decafluoro-5-propylnonane
CID 159243548
4-(chloromethyl)tridecane
CID 66033644
2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
CID 82983950
1,1,1-trifluoro-6-methyl-4-propylheptane
CID 162503503
4-(2,2,2-trifluoroethoxymethyl)heptane
CID 139669708
1,1,1-trifluorohexan-3-ylhydrazine
CID 105205885
3-(chloromethyl)hexanoyl chloride
CID 174921831
(4R)-1,1,1-trifluoroheptan-4-amine
CID 104932458
4-chloro-1,1,1,3-tetrafluorobutane
CID 174723522
2,2,6,6-tetramethyl-4-propylheptane
CID 57492954
1,1,1,2,6-pentafluoro-2,6-dimethyl-4-propylheptane
CID 87159283

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,1,1-trifluorohexane?
The IUPAC name of 3-(chloromethyl)-1,1,1-trifluorohexane (CID 165443455) is 3-(chloromethyl)-1,1,1-trifluorohexane.
What is the SMILES notation for 3-(chloromethyl)-1,1,1-trifluorohexane?
The canonical SMILES for 3-(chloromethyl)-1,1,1-trifluorohexane is CCCC(CCl)CC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-1,1,1-trifluorohexane?
The InChIKey is AXTRUZKWWXCOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3/c1-2-3-6(5-8)4-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 3-(chloromethyl)-1,1,1-trifluorohexane?
3-(chloromethyl)-1,1,1-trifluorohexane has a molecular weight of 188.62 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,1,1-trifluorohexane is sourced from PubChem (CID 165443455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).