3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline

C14H13BrFNO — CID 107348000

IUPAC3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline
SMILESNc1cccc(COCc2cccc(Br)c2)c1F
InChIInChI=1S/C14H13BrFNO/c15-12-5-1-3-10(7-12)8-18-9-11-4-2-6-13(17)14(11)16/h1-7H,8-9,17H2
InChIKeyWBOGSIZCYJAKTA-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.89
Rot. Bonds4

About 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline

3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline (PubChem CID 107348000) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline
PubChem CID107348000
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline
SMILESNc1cccc(COCc2cccc(Br)c2)c1F
InChIInChI=1S/C14H13BrFNO/c15-12-5-1-3-10(7-12)8-18-9-11-4-2-6-13(17)14(11)16/h1-7H,8-9,17H2
InChIKeyWBOGSIZCYJAKTA-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.89
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

[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
4-[(3-bromophenyl)methoxymethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82806150
2-fluoro-3-(thiophen-2-ylmethoxymethyl)aniline
CID 107347955
[4-[(3-bromophenyl)methoxymethyl]-3-chlorophenyl]methanamine
CID 102663616
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
1-(2-aminophenyl)-2-[(3-bromophenyl)methoxy]ethanol
CID 82828389
(3-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273924
3-[(2-bromophenoxy)methyl]-2-fluoroaniline
CID 107347891
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
2-fluoro-3-(3-methylbutoxymethyl)aniline
CID 107347874
5-[(3-bromophenyl)methoxymethyl]-1,3,4-thiadiazol-2-amine
CID 82832131
3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
CID 107347993

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline?
The IUPAC name of 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline (CID 107348000) is 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline?
The canonical SMILES for 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline is Nc1cccc(COCc2cccc(Br)c2)c1F.
What is the InChIKey of 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline?
The InChIKey is WBOGSIZCYJAKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c15-12-5-1-3-10(7-12)8-18-9-11-4-2-6-13(17)14(11)16/h1-7H,8-9,17H2.
What are the key properties of 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline?
3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline has a molecular weight of 310.17 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline is sourced from PubChem (CID 107348000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).