1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene

C17H15ClF2 — CID 79730806

IUPAC1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)C2(c3ccccc3)CC2)c(F)cc1F
InChIInChI=1S/C17H15ClF2/c1-11-9-13(15(20)10-14(11)19)16(18)17(7-8-17)12-5-3-2-4-6-12/h2-6,9-10,16H,7-8H2,1H3
InChIKeyCKJNZZKFWMGBFM-UHFFFAOYSA-N
MW292.76 g/mol
LogP5.28
Rot. Bonds3

About 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene

1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene (PubChem CID 79730806) has the molecular formula C17H15ClF2 and a molecular weight of 292.76 g/mol. Its IUPAC name is 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene
PubChem CID79730806
Molecular FormulaC17H15ClF2
Molecular Weight292.76 g/mol
Exact Mass292.08
IUPAC Name1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)C2(c3ccccc3)CC2)c(F)cc1F
InChIInChI=1S/C17H15ClF2/c1-11-9-13(15(20)10-14(11)19)16(18)17(7-8-17)12-5-3-2-4-6-12/h2-6,9-10,16H,7-8H2,1H3
InChIKeyCKJNZZKFWMGBFM-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.76
LogP ≤ 55.28
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 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene (CID 79730806) is 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene is Cc1cc(C(Cl)C2(c3ccccc3)CC2)c(F)cc1F.
What is the InChIKey of 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is CKJNZZKFWMGBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2/c1-11-9-13(15(20)10-14(11)19)16(18)17(7-8-17)12-5-3-2-4-6-12/h2-6,9-10,16H,7-8H2,1H3.
What are the key properties of 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene?
1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 292.76 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79730806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).