2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

C18H20ClFO — CID 106879678

IUPAC2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)c1cccc(OC(C)C)c1
InChIInChI=1S/C18H20ClFO/c1-11(2)21-16-7-5-6-14(10-16)18(19)17-12(3)8-15(20)9-13(17)4/h5-11,18H,1-4H3
InChIKeyPILRMBBSCDTQKR-UHFFFAOYSA-N
MW306.81 g/mol
LogP5.56
Rot. Bonds4

About 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879678) has the molecular formula C18H20ClFO and a molecular weight of 306.81 g/mol. Its IUPAC name is 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106879678
Molecular FormulaC18H20ClFO
Molecular Weight306.81 g/mol
Exact Mass306.12
IUPAC Name2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)c1cccc(OC(C)C)c1
InChIInChI=1S/C18H20ClFO/c1-11(2)21-16-7-5-6-14(10-16)18(19)17-12(3)8-15(20)9-13(17)4/h5-11,18H,1-4H3
InChIKeyPILRMBBSCDTQKR-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.81
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
CID 107477257
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430154
(2-fluoro-4,6-dimethylphenyl)-(3-propan-2-yloxyphenyl)methanol
CID 106880297
3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
CID 102835672
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
2-chloro-2-(3-propan-2-yloxyphenyl)acetamide
CID 62226246
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
(2,4-difluoro-5-methylphenyl)-(3-propan-2-yloxyphenyl)methanamine
CID 79737100
(5-fluoro-3-pyridinyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895183
[(3-fluorophenyl)-(3-propan-2-yloxyphenyl)methyl]hydrazine
CID 105193073

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 106879678) is 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Cl)c1cccc(OC(C)C)c1.
What is the InChIKey of 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is PILRMBBSCDTQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO/c1-11(2)21-16-7-5-6-14(10-16)18(19)17-12(3)8-15(20)9-13(17)4/h5-11,18H,1-4H3.
What are the key properties of 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 306.81 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).