N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline

C20H16BrClFNO — CID 126211661

IUPACN-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(OCc3cccc(Cl)c3)c(Br)c2)cc1
InChIInChI=1S/C20H16BrClFNO/c21-19-11-14(12-24-18-7-5-17(23)6-8-18)4-9-20(19)25-13-15-2-1-3-16(22)10-15/h1-11,24H,12-13H2
InChIKeyCOTYXGHBTVANFV-UHFFFAOYSA-N
MW420.71 g/mol
LogP6.43
Rot. Bonds6

About N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline (PubChem CID 126211661) has the molecular formula C20H16BrClFNO and a molecular weight of 420.71 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
PubChem CID126211661
Molecular FormulaC20H16BrClFNO
Molecular Weight420.71 g/mol
Exact Mass419.01
IUPAC NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(OCc3cccc(Cl)c3)c(Br)c2)cc1
InChIInChI=1S/C20H16BrClFNO/c21-19-11-14(12-24-18-7-5-17(23)6-8-18)4-9-20(19)25-13-15-2-1-3-16(22)10-15/h1-11,24H,12-13H2
InChIKeyCOTYXGHBTVANFV-UHFFFAOYSA-N
XLogP6.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline 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-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126183458
4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126212611
2-bromo-1-[(3-chlorophenyl)methoxy]-4-fluorobenzene
CID 28548362
4-chloro-N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 3875368
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121126
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126127595
4-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]aniline
CID 3348285
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126118175
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126127915

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline (CID 126211661) is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline is Fc1ccc(NCc2ccc(OCc3cccc(Cl)c3)c(Br)c2)cc1.
What is the InChIKey of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline?
The InChIKey is COTYXGHBTVANFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClFNO/c21-19-11-14(12-24-18-7-5-17(23)6-8-18)4-9-20(19)25-13-15-2-1-3-16(22)10-15/h1-11,24H,12-13H2.
What are the key properties of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline?
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline has a molecular weight of 420.71 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline is sourced from PubChem (CID 126211661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).