1-chloro-4-fluoro-2-prop-2-ynoxybenzene

C9H6ClFO — CID 22482803

IUPAC1-chloro-4-fluoro-2-prop-2-ynoxybenzene
SMILESC#CCOc1cc(F)ccc1Cl
InChIInChI=1S/C9H6ClFO/c1-2-5-12-9-6-7(11)3-4-8(9)10/h1,3-4,6H,5H2
InChIKeyLKOKECONINHMQQ-UHFFFAOYSA-N
MW184.60 g/mol
LogP2.49
Rot. Bonds2

About 1-chloro-4-fluoro-2-prop-2-ynoxybenzene

1-chloro-4-fluoro-2-prop-2-ynoxybenzene (PubChem CID 22482803) has the molecular formula C9H6ClFO and a molecular weight of 184.60 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-prop-2-ynoxybenzene
PubChem CID22482803
Molecular FormulaC9H6ClFO
Molecular Weight184.60 g/mol
Exact Mass184.01
IUPAC Name1-chloro-4-fluoro-2-prop-2-ynoxybenzene
SMILESC#CCOc1cc(F)ccc1Cl
InChIInChI=1S/C9H6ClFO/c1-2-5-12-9-6-7(11)3-4-8(9)10/h1,3-4,6H,5H2
InChIKeyLKOKECONINHMQQ-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-5-fluorophenoxy)acetonitrile
CID 91656530
2-chloro-4-fluoro-1-(2-prop-2-ynoxyphenoxy)benzene
CID 173273486
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
4-chloro-3-prop-2-ynoxybenzaldehyde
CID 73012754
1-chloro-2-(2,2-difluoroethoxy)-4-fluorobenzene
CID 130501614
(2-chloro-5-fluorophenyl) hypoiodite
CID 145463596
(1R)-1-(4-fluoro-2-prop-2-ynoxyphenyl)ethanol
CID 63365914
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
2-(2-chloro-5-fluorophenoxy)-N-methylethanamine;hydrochloride
CID 146675459
2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
CID 141437636
1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
CID 118123567

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2-prop-2-ynoxybenzene?
The IUPAC name of 1-chloro-4-fluoro-2-prop-2-ynoxybenzene (CID 22482803) is 1-chloro-4-fluoro-2-prop-2-ynoxybenzene.
What is the SMILES notation for 1-chloro-4-fluoro-2-prop-2-ynoxybenzene?
The canonical SMILES for 1-chloro-4-fluoro-2-prop-2-ynoxybenzene is C#CCOc1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-4-fluoro-2-prop-2-ynoxybenzene?
The InChIKey is LKOKECONINHMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO/c1-2-5-12-9-6-7(11)3-4-8(9)10/h1,3-4,6H,5H2.
What are the key properties of 1-chloro-4-fluoro-2-prop-2-ynoxybenzene?
1-chloro-4-fluoro-2-prop-2-ynoxybenzene has a molecular weight of 184.60 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-prop-2-ynoxybenzene is sourced from PubChem (CID 22482803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).