3-(difluoromethyl)-5-methylheptane

C9H18F2 — CID 139354696

IUPAC3-(difluoromethyl)-5-methylheptane
SMILESCCC(C)CC(CC)C(F)F
InChIInChI=1S/C9H18F2/c1-4-7(3)6-8(5-2)9(10)11/h7-9H,4-6H2,1-3H3
InChIKeyACCRLKUTLGRFGC-UHFFFAOYSA-N
MW164.24 g/mol
LogP3.71
Rot. Bonds5

About 3-(difluoromethyl)-5-methylheptane

3-(difluoromethyl)-5-methylheptane (PubChem CID 139354696) has the molecular formula C9H18F2 and a molecular weight of 164.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-methylheptane.

Molecular Properties

Compound Name3-(difluoromethyl)-5-methylheptane
PubChem CID139354696
Molecular FormulaC9H18F2
Molecular Weight164.24 g/mol
Exact Mass164.14
IUPAC Name3-(difluoromethyl)-5-methylheptane
SMILESCCC(C)CC(CC)C(F)F
InChIInChI=1S/C9H18F2/c1-4-7(3)6-8(5-2)9(10)11/h7-9H,4-6H2,1-3H3
InChIKeyACCRLKUTLGRFGC-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-(difluoromethyl)-3-methyloctane
CID 154668237
5-ethyl-3,6,8-trimethyldecane
CID 173141656
(4R)-2,4-dimethylhexane;methane
CID 157133469
3,5-dimethylheptane;ethane
CID 172617343
methane;3-methylpentane
CID 157218592
methane;3-methylpentane
CID 153359275
1-fluoro-2,4-dimethylhexane
CID 123953899
(2S,3R,5S)-3-ethyl-5-methylheptane-1,2-diol
CID 131854430
(3R,6S)-3-fluoro-4,6-dimethyloctane
CID 134189007
3-ethyl-2-fluoropentane
CID 144624740
(4S)-2,4-dimethylhexane
CID 22810193
2-(5-methylheptan-3-yl)propanedioic acid
CID 175206288

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-methylheptane?
The IUPAC name of 3-(difluoromethyl)-5-methylheptane (CID 139354696) is 3-(difluoromethyl)-5-methylheptane.
What is the SMILES notation for 3-(difluoromethyl)-5-methylheptane?
The canonical SMILES for 3-(difluoromethyl)-5-methylheptane is CCC(C)CC(CC)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-5-methylheptane?
The InChIKey is ACCRLKUTLGRFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2/c1-4-7(3)6-8(5-2)9(10)11/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-5-methylheptane?
3-(difluoromethyl)-5-methylheptane has a molecular weight of 164.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-methylheptane is sourced from PubChem (CID 139354696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).