1-(difluoromethyl)-2-pentylbenzene

C12H16F2 — CID 162568517

IUPAC1-(difluoromethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1C(F)F
InChIInChI=1S/C12H16F2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyAIFLOQCWWCONFL-UHFFFAOYSA-N
MW198.26 g/mol
LogP4.36
Rot. Bonds5

About 1-(difluoromethyl)-2-pentylbenzene

1-(difluoromethyl)-2-pentylbenzene (PubChem CID 162568517) has the molecular formula C12H16F2 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-pentylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-pentylbenzene
PubChem CID162568517
Molecular FormulaC12H16F2
Molecular Weight198.26 g/mol
Exact Mass198.12
IUPAC Name1-(difluoromethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1C(F)F
InChIInChI=1S/C12H16F2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyAIFLOQCWWCONFL-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
1,2-dihexylbenzene;hydrate
CID 172833093
bis(2-butylphenyl)methylphosphane
CID 90110024
1-(2-pentylphenyl)prop-2-en-1-ol
CID 68650021
1-fluoro-2-heptylbenzene
CID 20721019

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-pentylbenzene?
The IUPAC name of 1-(difluoromethyl)-2-pentylbenzene (CID 162568517) is 1-(difluoromethyl)-2-pentylbenzene.
What is the SMILES notation for 1-(difluoromethyl)-2-pentylbenzene?
The canonical SMILES for 1-(difluoromethyl)-2-pentylbenzene is CCCCCc1ccccc1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-2-pentylbenzene?
The InChIKey is AIFLOQCWWCONFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h5-6,8-9,12H,2-4,7H2,1H3.
What are the key properties of 1-(difluoromethyl)-2-pentylbenzene?
1-(difluoromethyl)-2-pentylbenzene has a molecular weight of 198.26 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-pentylbenzene is sourced from PubChem (CID 162568517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).