3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile

C10H7ClFNO — CID 100584500

IUPAC3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1c(Cl)cc(F)cc1C#N
InChIInChI=1S/C10H7ClFNO/c1-2-3-14-10-7(6-13)4-8(12)5-9(10)11/h2,4-5H,1,3H2
InChIKeyZTEWVVPBGZPHKJ-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.92
Rot. Bonds3

About 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile

3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile (PubChem CID 100584500) has the molecular formula C10H7ClFNO and a molecular weight of 211.62 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile
PubChem CID100584500
Molecular FormulaC10H7ClFNO
Molecular Weight211.62 g/mol
Exact Mass211.02
IUPAC Name3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1c(Cl)cc(F)cc1C#N
InChIInChI=1S/C10H7ClFNO/c1-2-3-14-10-7(6-13)4-8(12)5-9(10)11/h2,4-5H,1,3H2
InChIKeyZTEWVVPBGZPHKJ-UHFFFAOYSA-N
XLogP2.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.62
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-iodo-2-prop-2-enoxybenzonitrile
CID 19619487
2,5-difluoro-4,6-bis(prop-2-enoxy)benzene-1,3-dicarbonitrile
CID 14177539
2,3-bis(prop-2-enoxy)benzonitrile
CID 118571042
1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene
CID 23466083
3-bromo-2-ethoxy-5-fluorobenzonitrile
CID 100584557
2-(cyclopropylmethoxy)-3,5-difluorobenzonitrile
CID 69036852
5-bromo-3-chloro-2-propoxybenzonitrile;ethane
CID 166090943
5-amino-3-chloro-2-methoxybenzonitrile
CID 131296171
5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
CID 100581230
2-chloro-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 102724091
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
3-(chloromethyl)-2,5-difluorobenzonitrile
CID 130951372

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile?
The IUPAC name of 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile (CID 100584500) is 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile.
What is the SMILES notation for 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile?
The canonical SMILES for 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile is C=CCOc1c(Cl)cc(F)cc1C#N.
What is the InChIKey of 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile?
The InChIKey is ZTEWVVPBGZPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO/c1-2-3-14-10-7(6-13)4-8(12)5-9(10)11/h2,4-5H,1,3H2.
What are the key properties of 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile?
3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile has a molecular weight of 211.62 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile is sourced from PubChem (CID 100584500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).