1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene

C11H10ClF — CID 170270449

IUPAC1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
SMILESC#Cc1cc(C(C)C)c(Cl)cc1F
InChIInChI=1S/C11H10ClF/c1-4-8-5-9(7(2)3)10(12)6-11(8)13/h1,5-7H,2-3H3
InChIKeyNBBYYZQYTOWOTL-UHFFFAOYSA-N
MW196.65 g/mol
LogP3.58
Rot. Bonds1

About 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene

1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene (PubChem CID 170270449) has the molecular formula C11H10ClF and a molecular weight of 196.65 g/mol. Its IUPAC name is 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
PubChem CID170270449
Molecular FormulaC11H10ClF
Molecular Weight196.65 g/mol
Exact Mass196.05
IUPAC Name1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
SMILESC#Cc1cc(C(C)C)c(Cl)cc1F
InChIInChI=1S/C11H10ClF/c1-4-8-5-9(7(2)3)10(12)6-11(8)13/h1,5-7H,2-3H3
InChIKeyNBBYYZQYTOWOTL-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
1-chloro-4-fluoro-2-propan-2-yl-5-(trifluoromethyl)benzene
CID 166584137
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
4-chloro-1-(difluoromethyl)-2-ethynylbenzene
CID 162256966
ethane;1-ethynyl-2,5-difluoro-4-methylbenzene
CID 143826354
5-chloro-2-ethynyl-4-fluoroaniline
CID 10997459
1-chloro-2-(1-chloro-2-methylpropyl)-4,5-difluorobenzene
CID 107477429
1-chloro-2-fluoro-5-methyl-4-propan-2-ylbenzene
CID 89042386
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 142425604
1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene
CID 168819244
1-(5-chloro-2-fluoro-4-propan-2-ylphenyl)-4-methylpiperazine
CID 166090717

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene (CID 170270449) is 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene is C#Cc1cc(C(C)C)c(Cl)cc1F.
What is the InChIKey of 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene?
The InChIKey is NBBYYZQYTOWOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF/c1-4-8-5-9(7(2)3)10(12)6-11(8)13/h1,5-7H,2-3H3.
What are the key properties of 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene?
1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene has a molecular weight of 196.65 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 170270449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).