4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene

C16H13ClF2 — CID 55197558

IUPAC4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
SMILESFc1ccc(C(Cl)C2(c3ccccc3)CC2)cc1F
InChIInChI=1S/C16H13ClF2/c17-15(11-6-7-13(18)14(19)10-11)16(8-9-16)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2
InChIKeyYJUUFSWXMFJXNQ-UHFFFAOYSA-N
MW278.73 g/mol
LogP4.98
Rot. Bonds3

About 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene

4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene (PubChem CID 55197558) has the molecular formula C16H13ClF2 and a molecular weight of 278.73 g/mol. Its IUPAC name is 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
PubChem CID55197558
Molecular FormulaC16H13ClF2
Molecular Weight278.73 g/mol
Exact Mass278.07
IUPAC Name4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
SMILESFc1ccc(C(Cl)C2(c3ccccc3)CC2)cc1F
InChIInChI=1S/C16H13ClF2/c17-15(11-6-7-13(18)14(19)10-11)16(8-9-16)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2
InChIKeyYJUUFSWXMFJXNQ-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene (CID 55197558) is 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene is Fc1ccc(C(Cl)C2(c3ccccc3)CC2)cc1F.
What is the InChIKey of 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
The InChIKey is YJUUFSWXMFJXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2/c17-15(11-6-7-13(18)14(19)10-11)16(8-9-16)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2.
What are the key properties of 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene has a molecular weight of 278.73 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene is sourced from PubChem (CID 55197558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).