4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene

C16H15ClF2O — CID 63431622

IUPAC4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene
SMILESCCCOc1cccc(C(Cl)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15ClF2O/c1-2-8-20-13-5-3-4-11(9-13)16(17)12-6-7-14(18)15(19)10-12/h3-7,9-10,16H,2,8H2,1H3
InChIKeyFQPHJAKAMJLWEM-UHFFFAOYSA-N
MW296.74 g/mol
LogP5.08
Rot. Bonds5

About 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene

4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene (PubChem CID 63431622) has the molecular formula C16H15ClF2O and a molecular weight of 296.74 g/mol. Its IUPAC name is 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene
PubChem CID63431622
Molecular FormulaC16H15ClF2O
Molecular Weight296.74 g/mol
Exact Mass296.08
IUPAC Name4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene
SMILESCCCOc1cccc(C(Cl)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15ClF2O/c1-2-8-20-13-5-3-4-11(9-13)16(17)12-6-7-14(18)15(19)10-12/h3-7,9-10,16H,2,8H2,1H3
InChIKeyFQPHJAKAMJLWEM-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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'}

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Related Compounds

(3,4-difluorophenyl)-(3-propoxyphenyl)methanamine
CID 62920523
2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene
CID 63428664
1-(4-chlorophenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 62919848
1-(4-fluoro-3-methylphenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 79723526
(3,4-difluorophenyl)-(4-propoxyphenyl)methanamine
CID 62796286
2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene
CID 63436307
3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene
CID 80535853
(2,3-difluorophenyl)-(3-propoxyphenyl)methanamine
CID 115861923
(3-propoxyphenyl)-(4-propylphenyl)methanol
CID 62919013
(2,5-dichlorophenyl)-(3-propoxyphenyl)methanol
CID 62919523
(1R)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 66516554
N-methyl-1-(3-propoxyphenyl)propan-1-amine
CID 114979549

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene (CID 63431622) is 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene is CCCOc1cccc(C(Cl)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene?
The InChIKey is FQPHJAKAMJLWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O/c1-2-8-20-13-5-3-4-11(9-13)16(17)12-6-7-14(18)15(19)10-12/h3-7,9-10,16H,2,8H2,1H3.
What are the key properties of 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene?
4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene has a molecular weight of 296.74 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene is sourced from PubChem (CID 63431622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).