1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene

C14H9BrF4O — CID 134625614

IUPAC1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(CBr)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H9BrF4O/c15-8-10-2-1-3-12(13(10)16)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2
InChIKeyHDJDQZYUHFARKN-UHFFFAOYSA-N
MW349.12 g/mol
LogP5.29
Rot. Bonds3

About 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene

1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 134625614) has the molecular formula C14H9BrF4O and a molecular weight of 349.12 g/mol. Its IUPAC name is 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID134625614
Molecular FormulaC14H9BrF4O
Molecular Weight349.12 g/mol
Exact Mass347.98
IUPAC Name1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(CBr)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H9BrF4O/c15-8-10-2-1-3-12(13(10)16)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2
InChIKeyHDJDQZYUHFARKN-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.12
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134626487
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 103694068
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845186
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134620016
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
[2-chloro-6-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 134631491
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene (CID 134625614) is 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene is Fc1c(CBr)cccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is HDJDQZYUHFARKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF4O/c15-8-10-2-1-3-12(13(10)16)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2.
What are the key properties of 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 349.12 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134625614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).