N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline

C14H10BrClF3NO — CID 123506434

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline
SMILESFc1ccc(CNc2ccc(OC(F)(F)Cl)cc2)cc1Br
InChIInChI=1S/C14H10BrClF3NO/c15-12-7-9(1-6-13(12)17)8-20-10-2-4-11(5-3-10)21-14(16,18)19/h1-7,20H,8H2
InChIKeyVZMQRYNQQHFNEU-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.37
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline

N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline (PubChem CID 123506434) has the molecular formula C14H10BrClF3NO and a molecular weight of 380.59 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline
PubChem CID123506434
Molecular FormulaC14H10BrClF3NO
Molecular Weight380.59 g/mol
Exact Mass378.96
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline
SMILESFc1ccc(CNc2ccc(OC(F)(F)Cl)cc2)cc1Br
InChIInChI=1S/C14H10BrClF3NO/c15-12-7-9(1-6-13(12)17)8-20-10-2-4-11(5-3-10)21-14(16,18)19/h1-7,20H,8H2
InChIKeyVZMQRYNQQHFNEU-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
[4-[(3-bromo-4-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 43745244
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538570

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline (CID 123506434) is N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline is Fc1ccc(CNc2ccc(OC(F)(F)Cl)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline?
The InChIKey is VZMQRYNQQHFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3NO/c15-12-7-9(1-6-13(12)17)8-20-10-2-4-11(5-3-10)21-14(16,18)19/h1-7,20H,8H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline?
N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline has a molecular weight of 380.59 g/mol, XLogP of 5.37, 5 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-[chloro(difluoro)methoxy]aniline is sourced from PubChem (CID 123506434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).