1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene

C16H15ClF2O — CID 63432827

IUPAC1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
SMILESCC(C)Oc1ccc(C(Cl)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15ClF2O/c1-10(2)20-15-5-3-11(4-6-15)16(17)12-7-13(18)9-14(19)8-12/h3-10,16H,1-2H3
InChIKeySNIRGQMAXKDQCT-UHFFFAOYSA-N
MW296.74 g/mol
LogP5.08
Rot. Bonds4

About 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene

1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene (PubChem CID 63432827) has the molecular formula C16H15ClF2O and a molecular weight of 296.74 g/mol. Its IUPAC name is 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
PubChem CID63432827
Molecular FormulaC16H15ClF2O
Molecular Weight296.74 g/mol
Exact Mass296.08
IUPAC Name1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
SMILESCC(C)Oc1ccc(C(Cl)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15ClF2O/c1-10(2)20-15-5-3-11(4-6-15)16(17)12-7-13(18)9-14(19)8-12/h3-10,16H,1-2H3
InChIKeySNIRGQMAXKDQCT-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.74
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene 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-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217227
4-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methoxybenzene
CID 63432686
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217300
1-(difluoromethyl)-4-propan-2-yloxybenzene
CID 130057921
3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 107363886
1-[1-chloro-2-(3-fluorophenyl)ethyl]-4-propan-2-yloxybenzene
CID 63432780
2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
CID 106862927
2-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methoxythiophene
CID 81123738
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
2-fluoro-6-(4-propan-2-yloxyphenyl)naphthalene
CID 71063289
2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879678

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene?
The IUPAC name of 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene (CID 63432827) is 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene is CC(C)Oc1ccc(C(Cl)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene?
The InChIKey is SNIRGQMAXKDQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O/c1-10(2)20-15-5-3-11(4-6-15)16(17)12-7-13(18)9-14(19)8-12/h3-10,16H,1-2H3.
What are the key properties of 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene?
1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene has a molecular weight of 296.74 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene is sourced from PubChem (CID 63432827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).