1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane

C9H16F4I2 — CID 175436112

IUPAC1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane
SMILESCC(C)C(F)(F)I.CCCCC(F)(F)I
InChIInChI=1S/C5H9F2I.C4H7F2I/c1-2-3-4-5(6,7)8;1-3(2)4(5,6)7/h2-4H2,1H3;3H,1-2H3
InChIKeyMOLRTUQHRVEKEO-UHFFFAOYSA-N
MW454.03 g/mol
LogP5.87
Rot. Bonds4

About 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane

1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane (PubChem CID 175436112) has the molecular formula C9H16F4I2 and a molecular weight of 454.03 g/mol. Its IUPAC name is 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane.

Molecular Properties

Compound Name1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane
PubChem CID175436112
Molecular FormulaC9H16F4I2
Molecular Weight454.03 g/mol
Exact Mass453.93
IUPAC Name1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane
SMILESCC(C)C(F)(F)I.CCCCC(F)(F)I
InChIInChI=1S/C5H9F2I.C4H7F2I/c1-2-3-4-5(6,7)8;1-3(2)4(5,6)7/h2-4H2,1H3;3H,1-2H3
InChIKeyMOLRTUQHRVEKEO-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.03
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 22951834
3,3-difluoro-2-methylnonane
CID 121443889
3-chloro-3-ethyl-2-methylheptane
CID 151352184
5,8-dibutyl-5,8-diethyldodecane
CID 140960006
iron(3+);1,1,1-trifluoropentane
CID 161198772
5-ethyl-5-propan-2-yltetradecane
CID 123207557
1,1,1-trifluoro-2,3,3-trimethylheptane
CID 126723403
6-butan-2-yl-4,5-diethyl-5-fluoro-6-(2-methylpropyl)-4-propan-2-yldecane
CID 141008707
2-fluoro-2-propan-2-ylhexanamide
CID 54054711
3-methylbut-1-ene;1,1,1-trifluoropentane
CID 177138498

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane?
The IUPAC name of 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane (CID 175436112) is 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane.
What is the SMILES notation for 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane?
The canonical SMILES for 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane is CC(C)C(F)(F)I.CCCCC(F)(F)I.
What is the InChIKey of 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane?
The InChIKey is MOLRTUQHRVEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2I.C4H7F2I/c1-2-3-4-5(6,7)8;1-3(2)4(5,6)7/h2-4H2,1H3;3H,1-2H3.
What are the key properties of 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane?
1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane has a molecular weight of 454.03 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane is sourced from PubChem (CID 175436112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).