1-(1,1-difluoroethyl)-2-pentylbenzene

C13H18F2 — CID 143129325

IUPAC1-(1,1-difluoroethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1C(C)(F)F
InChIInChI=1S/C13H18F2/c1-3-4-5-8-11-9-6-7-10-12(11)13(2,14)15/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyXXAHBLMUMZSDJQ-UHFFFAOYSA-N
MW212.28 g/mol
LogP4.53
Rot. Bonds5

About 1-(1,1-difluoroethyl)-2-pentylbenzene

1-(1,1-difluoroethyl)-2-pentylbenzene (PubChem CID 143129325) has the molecular formula C13H18F2 and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-2-pentylbenzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-2-pentylbenzene
PubChem CID143129325
Molecular FormulaC13H18F2
Molecular Weight212.28 g/mol
Exact Mass212.14
IUPAC Name1-(1,1-difluoroethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1C(C)(F)F
InChIInChI=1S/C13H18F2/c1-3-4-5-8-11-9-6-7-10-12(11)13(2,14)15/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyXXAHBLMUMZSDJQ-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 54.53
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

4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine
CID 117304302
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
sodium;2-(2-dodecylphenyl)propan-2-amine;hydride;hydrochloride
CID 173446112
2-(2-docosylphenyl)tetracosan-2-amine
CID 89487184
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-2-pentylbenzene?
The IUPAC name of 1-(1,1-difluoroethyl)-2-pentylbenzene (CID 143129325) is 1-(1,1-difluoroethyl)-2-pentylbenzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-2-pentylbenzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-2-pentylbenzene is CCCCCc1ccccc1C(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethyl)-2-pentylbenzene?
The InChIKey is XXAHBLMUMZSDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2/c1-3-4-5-8-11-9-6-7-10-12(11)13(2,14)15/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(1,1-difluoroethyl)-2-pentylbenzene?
1-(1,1-difluoroethyl)-2-pentylbenzene has a molecular weight of 212.28 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-2-pentylbenzene is sourced from PubChem (CID 143129325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).