1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene

C10H9BrF4O — CID 162393577

IUPAC1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(OCCCBr)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF4O/c11-2-1-3-16-9-5-7(10(13,14)15)4-8(12)6-9/h4-6H,1-3H2
InChIKeyIIXRGILJVQETDH-UHFFFAOYSA-N
MW301.08 g/mol
LogP4.01
Rot. Bonds4

About 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene

1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene (PubChem CID 162393577) has the molecular formula C10H9BrF4O and a molecular weight of 301.08 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene
PubChem CID162393577
Molecular FormulaC10H9BrF4O
Molecular Weight301.08 g/mol
Exact Mass299.98
IUPAC Name1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(OCCCBr)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF4O/c11-2-1-3-16-9-5-7(10(13,14)15)4-8(12)6-9/h4-6H,1-3H2
InChIKeyIIXRGILJVQETDH-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

O-[3-fluoro-5-(trifluoromethyl)phenyl]hydroxylamine
CID 162421856
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
6-[3,5-bis(trifluoromethyl)phenoxy]hexan-1-ol
CID 90004068
(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide
CID 118661024
3-pentoxy-5-(trifluoromethyl)aniline
CID 82995842
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
1-(4-chlorobutoxy)-3,5-difluorobenzene
CID 62785225
1-(3-bromopropoxy)-3,5-dimethoxybenzene
CID 12959383
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-propoxy-5-(trifluoromethyl)phenol
CID 118342805
6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine
CID 159033825

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene (CID 162393577) is 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene is Fc1cc(OCCCBr)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene?
The InChIKey is IIXRGILJVQETDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O/c11-2-1-3-16-9-5-7(10(13,14)15)4-8(12)6-9/h4-6H,1-3H2.
What are the key properties of 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene?
1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene has a molecular weight of 301.08 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 162393577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).