1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene

C16H14BrF3O — CID 103304174

IUPAC1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
SMILESCC(C)Oc1cccc(C(Br)c2cc(F)c(F)cc2F)c1
InChIInChI=1S/C16H14BrF3O/c1-9(2)21-11-5-3-4-10(6-11)16(17)12-7-14(19)15(20)8-13(12)18/h3-9,16H,1-2H3
InChIKeyJBWRMSCVCJYEDE-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.38
Rot. Bonds4

About 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene

1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene (PubChem CID 103304174) has the molecular formula C16H14BrF3O and a molecular weight of 359.19 g/mol. Its IUPAC name is 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
PubChem CID103304174
Molecular FormulaC16H14BrF3O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
SMILESCC(C)Oc1cccc(C(Br)c2cc(F)c(F)cc2F)c1
InChIInChI=1S/C16H14BrF3O/c1-9(2)21-11-5-3-4-10(6-11)16(17)12-7-14(19)15(20)8-13(12)18/h3-9,16H,1-2H3
InChIKeyJBWRMSCVCJYEDE-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.38
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-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
CID 107477257
1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428
(2,4-difluoro-5-methylphenyl)-(3-propan-2-yloxyphenyl)methanamine
CID 79737100
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304368
1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79724079
(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
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene
CID 80534567
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene?
The IUPAC name of 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene (CID 103304174) is 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene?
The canonical SMILES for 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene is CC(C)Oc1cccc(C(Br)c2cc(F)c(F)cc2F)c1.
What is the InChIKey of 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene?
The InChIKey is JBWRMSCVCJYEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O/c1-9(2)21-11-5-3-4-10(6-11)16(17)12-7-14(19)15(20)8-13(12)18/h3-9,16H,1-2H3.
What are the key properties of 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene?
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene has a molecular weight of 359.19 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene is sourced from PubChem (CID 103304174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).