2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene

C16H13ClF2 — CID 68782958

IUPAC2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene
SMILESCc1ccccc1C=C(CCl)c1cc(F)ccc1F
InChIInChI=1S/C16H13ClF2/c1-11-4-2-3-5-12(11)8-13(10-17)15-9-14(18)6-7-16(15)19/h2-9H,10H2,1H3
InChIKeyOHMQEGAVIBFZRJ-UHFFFAOYSA-N
MW278.73 g/mol
LogP5.05
Rot. Bonds3

About 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene

2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene (PubChem CID 68782958) has the molecular formula C16H13ClF2 and a molecular weight of 278.73 g/mol. Its IUPAC name is 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene
PubChem CID68782958
Molecular FormulaC16H13ClF2
Molecular Weight278.73 g/mol
Exact Mass278.07
IUPAC Name2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene
SMILESCc1ccccc1C=C(CCl)c1cc(F)ccc1F
InChIInChI=1S/C16H13ClF2/c1-11-4-2-3-5-12(11)8-13(10-17)15-9-14(18)6-7-16(15)19/h2-9H,10H2,1H3
InChIKeyOHMQEGAVIBFZRJ-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene?
The IUPAC name of 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene (CID 68782958) is 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene?
The canonical SMILES for 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene is Cc1ccccc1C=C(CCl)c1cc(F)ccc1F.
What is the InChIKey of 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene?
The InChIKey is OHMQEGAVIBFZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2/c1-11-4-2-3-5-12(11)8-13(10-17)15-9-14(18)6-7-16(15)19/h2-9H,10H2,1H3.
What are the key properties of 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene?
2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene has a molecular weight of 278.73 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene is sourced from PubChem (CID 68782958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).