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

C16H14Cl2F2O — CID 107477257

IUPAC1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
SMILESCC(C)Oc1cccc(C(Cl)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C16H14Cl2F2O/c1-9(2)21-11-5-3-4-10(6-11)16(18)12-7-14(19)15(20)8-13(12)17/h3-9,16H,1-2H3
InChIKeyWZGAYYWDSXAGEB-UHFFFAOYSA-N
MW331.19 g/mol
LogP5.73
Rot. Bonds4

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

1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene (PubChem CID 107477257) has the molecular formula C16H14Cl2F2O and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
PubChem CID107477257
Molecular FormulaC16H14Cl2F2O
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
SMILESCC(C)Oc1cccc(C(Cl)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C16H14Cl2F2O/c1-9(2)21-11-5-3-4-10(6-11)16(18)12-7-14(19)15(20)8-13(12)17/h3-9,16H,1-2H3
InChIKeyWZGAYYWDSXAGEB-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.19
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
1,4-dichloro-2-[chloro-[3-(difluoromethoxy)phenyl]methyl]benzene
CID 63436864
2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879678
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
(4-bromo-5-chloro-2-fluorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 105399544
(4-bromo-5-chloro-2-fluorophenyl)-(3-propan-2-yloxyphenyl)methanamine
CID 105398664
1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene
CID 107477447
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
(4-chlorophenyl)-(3-propan-2-yloxyphenyl)methanamine
CID 62920659
2-[chloro-[3-(difluoromethoxy)phenyl]methyl]-1,4-difluorobenzene
CID 61084726

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene?
The IUPAC name of 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene (CID 107477257) is 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene.
What is the SMILES notation for 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene?
The canonical SMILES for 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene is CC(C)Oc1cccc(C(Cl)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene?
The InChIKey is WZGAYYWDSXAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F2O/c1-9(2)21-11-5-3-4-10(6-11)16(18)12-7-14(19)15(20)8-13(12)17/h3-9,16H,1-2H3.
What are the key properties of 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene?
1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene has a molecular weight of 331.19 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene is sourced from PubChem (CID 107477257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).