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

C14H9BrClF3O — CID 44627771

IUPAC4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(-c2ccc(CBr)cc2)cc1Cl
InChIInChI=1S/C14H9BrClF3O/c15-8-9-1-3-10(4-2-9)11-5-6-13(12(16)7-11)20-14(17,18)19/h1-7H,8H2
InChIKeyNPCHUSJTGBGOQB-UHFFFAOYSA-N
MW365.58 g/mol
LogP5.80
Rot. Bonds3

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

4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene (PubChem CID 44627771) has the molecular formula C14H9BrClF3O and a molecular weight of 365.58 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
PubChem CID44627771
Molecular FormulaC14H9BrClF3O
Molecular Weight365.58 g/mol
Exact Mass363.95
IUPAC Name4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(-c2ccc(CBr)cc2)cc1Cl
InChIInChI=1S/C14H9BrClF3O/c15-8-9-1-3-10(4-2-9)11-5-6-13(12(16)7-11)20-14(17,18)19/h1-7H,8H2
InChIKeyNPCHUSJTGBGOQB-UHFFFAOYSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659
1-(bromomethyl)-3-chloro-5-[4-(trifluoromethoxy)phenyl]benzene
CID 134625654
4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 22080363
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
CID 174912242
bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene
CID 146001700
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azetidine
CID 151114566
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazole
CID 175748253
5-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 164893356
2-amino-3-[3-chloro-4-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170892599

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene (CID 44627771) is 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(-c2ccc(CBr)cc2)cc1Cl.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene?
The InChIKey is NPCHUSJTGBGOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3O/c15-8-9-1-3-10(4-2-9)11-5-6-13(12(16)7-11)20-14(17,18)19/h1-7H,8H2.
What are the key properties of 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene?
4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene has a molecular weight of 365.58 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 44627771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).