1-chloro-2-fluoropyrene

C16H8ClF — CID 139789951

IUPAC1-chloro-2-fluoropyrene
SMILESFc1cc2ccc3cccc4ccc(c1Cl)c2c34
InChIInChI=1S/C16H8ClF/c17-16-12-7-6-10-3-1-2-9-4-5-11(8-13(16)18)15(12)14(9)10/h1-8H
InChIKeyBVYRQXWFEZBTMA-UHFFFAOYSA-N
MW254.69 g/mol
LogP5.38
Rot. Bonds

About 1-chloro-2-fluoropyrene

1-chloro-2-fluoropyrene (PubChem CID 139789951) has the molecular formula C16H8ClF and a molecular weight of 254.69 g/mol. Its IUPAC name is 1-chloro-2-fluoropyrene.

Molecular Properties

Compound Name1-chloro-2-fluoropyrene
PubChem CID139789951
Molecular FormulaC16H8ClF
Molecular Weight254.69 g/mol
Exact Mass254.03
IUPAC Name1-chloro-2-fluoropyrene
SMILESFc1cc2ccc3cccc4ccc(c1Cl)c2c34
InChIInChI=1S/C16H8ClF/c17-16-12-7-6-10-3-1-2-9-4-5-11(8-13(16)18)15(12)14(9)10/h1-8H
InChIKeyBVYRQXWFEZBTMA-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.69
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 102112728
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
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CID 88558472
8-chloro-7-fluoronaphthalen-1-ol
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CID 123462675
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
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CID 11108760
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
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CID 143986089

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoropyrene?
The IUPAC name of 1-chloro-2-fluoropyrene (CID 139789951) is 1-chloro-2-fluoropyrene.
What is the SMILES notation for 1-chloro-2-fluoropyrene?
The canonical SMILES for 1-chloro-2-fluoropyrene is Fc1cc2ccc3cccc4ccc(c1Cl)c2c34.
What is the InChIKey of 1-chloro-2-fluoropyrene?
The InChIKey is BVYRQXWFEZBTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF/c17-16-12-7-6-10-3-1-2-9-4-5-11(8-13(16)18)15(12)14(9)10/h1-8H.
What are the key properties of 1-chloro-2-fluoropyrene?
1-chloro-2-fluoropyrene has a molecular weight of 254.69 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoropyrene is sourced from PubChem (CID 139789951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).