2-[(2-chloro-6-fluorophenyl)methyl]oxirane

C9H8ClFO — CID 87314733

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]oxirane
SMILESFc1cccc(Cl)c1CC1CO1
InChIInChI=1S/C9H8ClFO/c10-8-2-1-3-9(11)7(8)4-6-5-12-6/h1-3,6H,4-5H2
InChIKeyNRWBBCQIWVIEGH-UHFFFAOYSA-N
MW186.61 g/mol
LogP2.42
Rot. Bonds2

About 2-[(2-chloro-6-fluorophenyl)methyl]oxirane

2-[(2-chloro-6-fluorophenyl)methyl]oxirane (PubChem CID 87314733) has the molecular formula C9H8ClFO and a molecular weight of 186.61 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]oxirane
PubChem CID87314733
Molecular FormulaC9H8ClFO
Molecular Weight186.61 g/mol
Exact Mass186.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]oxirane
SMILESFc1cccc(Cl)c1CC1CO1
InChIInChI=1S/C9H8ClFO/c10-8-2-1-3-9(11)7(8)4-6-5-12-6/h1-3,6H,4-5H2
InChIKeyNRWBBCQIWVIEGH-UHFFFAOYSA-N
XLogP2.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.61
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-difluorophenyl)methyl]oxirane
CID 115410452
2-[(2-chloro-6-fluorophenyl)methyl]cyclobutan-1-amine
CID 81014810
3-[(2-chloro-6-fluorophenyl)methyl]morpholine
CID 82288651
3-[(2-chloro-6-fluorophenyl)methyl]cyclopentan-1-ol
CID 64513208
(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol
CID 97168653
2-[(3-bromo-2-methylcyclopentyl)methyl]-1-chloro-3-fluorobenzene
CID 64909046
1-chloro-2-[(3-chloro-2-methylcyclopentyl)methyl]-3-fluorobenzene
CID 64907735
CID 167462330
CID 167462330
4-[(2-chloro-6-fluorophenyl)methoxy]-2-methyloxolane
CID 21326604
N-[(2-chloro-6-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834224
5-[(2,6-difluorophenyl)methyl]-1,3-oxazolidine
CID 161163437
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]oxirane?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]oxirane (CID 87314733) is 2-[(2-chloro-6-fluorophenyl)methyl]oxirane.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]oxirane?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]oxirane is Fc1cccc(Cl)c1CC1CO1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]oxirane?
The InChIKey is NRWBBCQIWVIEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO/c10-8-2-1-3-9(11)7(8)4-6-5-12-6/h1-3,6H,4-5H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]oxirane?
2-[(2-chloro-6-fluorophenyl)methyl]oxirane has a molecular weight of 186.61 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]oxirane is sourced from PubChem (CID 87314733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).