1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone

C14H16BrF3O3 — CID 19876974

IUPAC1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
SMILESCCCc1c(OCCCBr)ccc(C(=O)C(F)(F)F)c1O
InChIInChI=1S/C14H16BrF3O3/c1-2-4-9-11(21-8-3-7-15)6-5-10(12(9)19)13(20)14(16,17)18/h5-6,19H,2-4,7-8H2,1H3
InChIKeyKJPIXTONJYFGSO-UHFFFAOYSA-N
MW369.18 g/mol
LogP4.25
Rot. Bonds7

About 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone

1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone (PubChem CID 19876974) has the molecular formula C14H16BrF3O3 and a molecular weight of 369.18 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
PubChem CID19876974
Molecular FormulaC14H16BrF3O3
Molecular Weight369.18 g/mol
Exact Mass368.02
IUPAC Name1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
SMILESCCCc1c(OCCCBr)ccc(C(=O)C(F)(F)F)c1O
InChIInChI=1S/C14H16BrF3O3/c1-2-4-9-11(21-8-3-7-15)6-5-10(12(9)19)13(20)14(16,17)18/h5-6,19H,2-4,7-8H2,1H3
InChIKeyKJPIXTONJYFGSO-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde
CID 54348783
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
CID 143505309
ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
CID 139635880
methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505377
ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505405
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone (CID 19876974) is 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone is CCCc1c(OCCCBr)ccc(C(=O)C(F)(F)F)c1O.
What is the InChIKey of 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone?
The InChIKey is KJPIXTONJYFGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O3/c1-2-4-9-11(21-8-3-7-15)6-5-10(12(9)19)13(20)14(16,17)18/h5-6,19H,2-4,7-8H2,1H3.
What are the key properties of 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone?
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone has a molecular weight of 369.18 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 19876974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).