3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline

C13H10BrClFNO — CID 116688671

IUPAC3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
SMILESNc1ccc(COc2cccc(Cl)c2F)c(Br)c1
InChIInChI=1S/C13H10BrClFNO/c14-10-6-9(17)5-4-8(10)7-18-12-3-1-2-11(15)13(12)16/h1-6H,7,17H2
InChIKeyNVBKDNJPCQFPNH-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.40
Rot. Bonds3

About 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline

3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline (PubChem CID 116688671) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
PubChem CID116688671
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
SMILESNc1ccc(COc2cccc(Cl)c2F)c(Br)c1
InChIInChI=1S/C13H10BrClFNO/c14-10-6-9(17)5-4-8(10)7-18-12-3-1-2-11(15)13(12)16/h1-6H,7,17H2
InChIKeyNVBKDNJPCQFPNH-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 114380891
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102765626
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline
CID 55104427
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730
3-bromo-4-[(4-chlorophenoxy)methyl]aniline
CID 54918278
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117259
2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 116688745
2-[2-[(4-bromo-2-fluorophenyl)methoxy]-6-chlorophenyl]ethanamine
CID 114321633
5-amino-2-[(2-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline?
The IUPAC name of 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline (CID 116688671) is 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline is Nc1ccc(COc2cccc(Cl)c2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline?
The InChIKey is NVBKDNJPCQFPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-10-6-9(17)5-4-8(10)7-18-12-3-1-2-11(15)13(12)16/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline?
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline has a molecular weight of 330.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline is sourced from PubChem (CID 116688671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).