2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene

C14H18F4 — CID 20653964

IUPAC2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene
SMILESCCCCCCCc1cc(F)c(C(F)F)c(F)c1
InChIInChI=1S/C14H18F4/c1-2-3-4-5-6-7-10-8-11(15)13(14(17)18)12(16)9-10/h8-9,14H,2-7H2,1H3
InChIKeyBBHZWNGVXMSBDS-UHFFFAOYSA-N
MW262.29 g/mol
LogP5.42
Rot. Bonds7

About 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene

2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene (PubChem CID 20653964) has the molecular formula C14H18F4 and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene.

Molecular Properties

Compound Name2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene
PubChem CID20653964
Molecular FormulaC14H18F4
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene
SMILESCCCCCCCc1cc(F)c(C(F)F)c(F)c1
InChIInChI=1S/C14H18F4/c1-2-3-4-5-6-7-10-8-11(15)13(14(17)18)12(16)9-10/h8-9,14H,2-7H2,1H3
InChIKeyBBHZWNGVXMSBDS-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.29
LogP ≤ 55.42
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

1,3-difluoro-2,5-dipentylbenzene
CID 138738043
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
(2,6-difluoro-4-pentylphenyl)-trimethylsilane
CID 15751979
1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene
CID 54345101
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
5-hexylbenzene-1,2,3-triol
CID 54026211
2-fluoro-4-pentylaniline
CID 146198864
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
CID 21304347

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene?
The IUPAC name of 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene (CID 20653964) is 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene.
What is the SMILES notation for 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene?
The canonical SMILES for 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene is CCCCCCCc1cc(F)c(C(F)F)c(F)c1.
What is the InChIKey of 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene?
The InChIKey is BBHZWNGVXMSBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4/c1-2-3-4-5-6-7-10-8-11(15)13(14(17)18)12(16)9-10/h8-9,14H,2-7H2,1H3.
What are the key properties of 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene?
2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene has a molecular weight of 262.29 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene is sourced from PubChem (CID 20653964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).