1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane

C9H17Cl2F — CID 57114613

IUPAC1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane
SMILESCC(CCCCF)C(CCl)CCl
InChIInChI=1S/C9H17Cl2F/c1-8(4-2-3-5-12)9(6-10)7-11/h8-9H,2-7H2,1H3
InChIKeyWAXGLPGLKZLKHW-UHFFFAOYSA-N
MW215.14 g/mol
LogP3.86
Rot. Bonds7

About 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane

1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane (PubChem CID 57114613) has the molecular formula C9H17Cl2F and a molecular weight of 215.14 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane
PubChem CID57114613
Molecular FormulaC9H17Cl2F
Molecular Weight215.14 g/mol
Exact Mass214.07
IUPAC Name1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane
SMILESCC(CCCCF)C(CCl)CCl
InChIInChI=1S/C9H17Cl2F/c1-8(4-2-3-5-12)9(6-10)7-11/h8-9H,2-7H2,1H3
InChIKeyWAXGLPGLKZLKHW-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.14
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-fluoro-3-methylheptane
CID 21509424
1-Chloro-3-(chloromethyl)-8-fluoro-4-methyloctane
CID 57111850
2-Chloro-3-fluoro-5,6-dimethyloctane
CID 123624502
(4S)-1-chloro-3-ethyl-4-fluoro-2-methylcycloheptane
CID 126636488
(4R,7S)-3-chloro-4-fluoro-7-methylnonane
CID 132108775
6-Chloro-2,4-difluoro-3-methyloctane
CID 134447906
4-Chloro-1-ethyl-2-fluorocyclooctane
CID 134581389
3-Chloro-7-methyl-4-(trifluoromethyl)nonane
CID 137400684
7-Chloro-2-fluoro-3,6-dimethylnonane
CID 138493514
6-Chloro-1-fluoro-2,5-dimethylheptane
CID 138493536
1-Chloro-2-fluoro-3,6-dimethylheptane
CID 138493537
(2S)-2-chloro-1-fluoro-4,5-dimethylcycloheptane
CID 138652702

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane?
The IUPAC name of 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane (CID 57114613) is 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane?
The canonical SMILES for 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane is CC(CCCCF)C(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane?
The InChIKey is WAXGLPGLKZLKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2F/c1-8(4-2-3-5-12)9(6-10)7-11/h8-9H,2-7H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane?
1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane has a molecular weight of 215.14 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-7-fluoro-3-methylheptane is sourced from PubChem (CID 57114613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).