5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene

C10H7ClF2O — CID 57445703

IUPAC5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(F)cc(CCl)cc1F
InChIInChI=1S/C10H7ClF2O/c1-2-3-14-10-8(12)4-7(6-11)5-9(10)13/h1,4-5H,3,6H2
InChIKeyZAYBHHBOWSVZFV-UHFFFAOYSA-N
MW216.61 g/mol
LogP2.72
Rot. Bonds3

About 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene

5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene (PubChem CID 57445703) has the molecular formula C10H7ClF2O and a molecular weight of 216.61 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene
PubChem CID57445703
Molecular FormulaC10H7ClF2O
Molecular Weight216.61 g/mol
Exact Mass216.02
IUPAC Name5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(F)cc(CCl)cc1F
InChIInChI=1S/C10H7ClF2O/c1-2-3-14-10-8(12)4-7(6-11)5-9(10)13/h1,4-5H,3,6H2
InChIKeyZAYBHHBOWSVZFV-UHFFFAOYSA-N
XLogP2.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.61
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile
CID 79888430
1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene
CID 12673177
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
5-(chloromethyl)-1,3-difluoro-2-[(4-fluorophenyl)methoxy]benzene
CID 79888109
5-(chloromethyl)-2-[(2,6-difluorophenyl)methoxy]-1,3-difluorobenzene
CID 114930615
5-(chloromethyl)-1,3-difluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564276
(3,5-dibromo-4-prop-2-ynoxyphenyl)methanol
CID 107738820
2-[(4-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-difluorobenzene
CID 114850377
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887496
2-[2-(4-bromophenoxy)ethoxy]-5-(chloromethyl)-1,3-difluorobenzene
CID 79881325
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene?
The IUPAC name of 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene (CID 57445703) is 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene.
What is the SMILES notation for 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene?
The canonical SMILES for 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene is C#CCOc1c(F)cc(CCl)cc1F.
What is the InChIKey of 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene?
The InChIKey is ZAYBHHBOWSVZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O/c1-2-3-14-10-8(12)4-7(6-11)5-9(10)13/h1,4-5H,3,6H2.
What are the key properties of 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene?
5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene has a molecular weight of 216.61 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-difluoro-2-prop-2-ynoxybenzene is sourced from PubChem (CID 57445703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).