N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline

C14H10BrF4NO — CID 28557600

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1ccc(CNc2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C14H10BrF4NO/c15-12-7-9(1-6-13(12)16)8-20-10-2-4-11(5-3-10)21-14(17,18)19/h1-7,20H,8H2
InChIKeyUJLIFWPNXSPPEV-UHFFFAOYSA-N
MW364.14 g/mol
LogP5.10
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline

N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 28557600) has the molecular formula C14H10BrF4NO and a molecular weight of 364.14 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID28557600
Molecular FormulaC14H10BrF4NO
Molecular Weight364.14 g/mol
Exact Mass362.99
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1ccc(CNc2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C14H10BrF4NO/c15-12-7-9(1-6-13(12)16)8-20-10-2-4-11(5-3-10)21-14(17,18)19/h1-7,20H,8H2
InChIKeyUJLIFWPNXSPPEV-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.14
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline 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

N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline
CID 123506434
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
2-bromo-1-fluoro-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 83233328
N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 43242984
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
[4-[(3-bromo-4-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 43745244
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline
CID 4663581
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline (CID 28557600) is N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline is Fc1ccc(CNc2ccc(OC(F)(F)F)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is UJLIFWPNXSPPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO/c15-12-7-9(1-6-13(12)16)8-20-10-2-4-11(5-3-10)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 364.14 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 28557600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).