2-chloro-1-fluoro-4-prop-2-enylbenzene

C9H8ClF — CID 2757597

IUPAC2-chloro-1-fluoro-4-prop-2-enylbenzene
SMILESC=CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClF/c1-2-3-7-4-5-9(11)8(10)6-7/h2,4-6H,1,3H2
InChIKeyLUVULFUQRHJDGP-UHFFFAOYSA-N
MW170.61 g/mol
LogP3.21
Rot. Bonds2

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

2-chloro-1-fluoro-4-prop-2-enylbenzene (PubChem CID 2757597) has the molecular formula C9H8ClF and a molecular weight of 170.61 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-prop-2-enylbenzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-prop-2-enylbenzene
PubChem CID2757597
Molecular FormulaC9H8ClF
Molecular Weight170.61 g/mol
Exact Mass170.03
IUPAC Name2-chloro-1-fluoro-4-prop-2-enylbenzene
SMILESC=CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClF/c1-2-3-7-4-5-9(11)8(10)6-7/h2,4-6H,1,3H2
InChIKeyLUVULFUQRHJDGP-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.61
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-4-(trifluoromethyl)benzene
CID 7394
3-Chlorotoluene
CID 7931
2-Chlorostyrene
CID 14906
3-Chlorobiphenyl
CID 16322
3,3'-Dichlorobiphenyl
CID 16307
4-Chlorostyrene
CID 14085
3,5-Dichlorobiphenyl
CID 36981
1-Chloro-2-(trifluoromethyl)benzene
CID 6921
3,4'-Dichlorobiphenyl
CID 18101
2,3'-Dichlorobiphenyl
CID 33100
3-Chlorobenzotrifluoride
CID 7374
m,alpha-Dichlorotoluene
CID 12103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-prop-2-enylbenzene?
The IUPAC name of 2-chloro-1-fluoro-4-prop-2-enylbenzene (CID 2757597) is 2-chloro-1-fluoro-4-prop-2-enylbenzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-prop-2-enylbenzene?
The canonical SMILES for 2-chloro-1-fluoro-4-prop-2-enylbenzene is C=CCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-prop-2-enylbenzene?
The InChIKey is LUVULFUQRHJDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF/c1-2-3-7-4-5-9(11)8(10)6-7/h2,4-6H,1,3H2.
What are the key properties of 2-chloro-1-fluoro-4-prop-2-enylbenzene?
2-chloro-1-fluoro-4-prop-2-enylbenzene has a molecular weight of 170.61 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-prop-2-enylbenzene is sourced from PubChem (CID 2757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).