1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene

C10H7ClF2 — CID 107513987

IUPAC1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C#CCCl)c(F)c1F
InChIInChI=1S/C10H7ClF2/c1-7-4-5-8(3-2-6-11)10(13)9(7)12/h4-5H,6H2,1H3
InChIKeyUYVMMPSLSBPDPO-UHFFFAOYSA-N
MW200.61 g/mol
LogP2.86
Rot. Bonds

About 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene

1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene (PubChem CID 107513987) has the molecular formula C10H7ClF2 and a molecular weight of 200.61 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene
PubChem CID107513987
Molecular FormulaC10H7ClF2
Molecular Weight200.61 g/mol
Exact Mass200.02
IUPAC Name1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C#CCCl)c(F)c1F
InChIInChI=1S/C10H7ClF2/c1-7-4-5-8(3-2-6-11)10(13)9(7)12/h4-5H,6H2,1H3
InChIKeyUYVMMPSLSBPDPO-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene
CID 130593413
3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine
CID 107513990
1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
CID 82811273
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
CID 105374481
ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
CID 107514271
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
CID 115984008
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene (CID 107513987) is 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene is Cc1ccc(C#CCCl)c(F)c1F.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene?
The InChIKey is UYVMMPSLSBPDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2/c1-7-4-5-8(3-2-6-11)10(13)9(7)12/h4-5H,6H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene?
1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene has a molecular weight of 200.61 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 107513987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).