[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine

C14H12BrFN2O3 — CID 114417321

IUPAC[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(Oc2cc(Br)ccc2CN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O3/c1-8-4-14(11(16)6-12(8)18(19)20)21-13-5-10(15)3-2-9(13)7-17/h2-6H,7,17H2,1H3
InChIKeyICSMJNMEWIETGT-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.06
Rot. Bonds4

About [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine

[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine (PubChem CID 114417321) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
PubChem CID114417321
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(Oc2cc(Br)ccc2CN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O3/c1-8-4-14(11(16)6-12(8)18(19)20)21-13-5-10(15)3-2-9(13)7-17/h2-6H,7,17H2,1H3
InChIKeyICSMJNMEWIETGT-UHFFFAOYSA-N
XLogP4.06
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
CID 107088500
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
[4-bromo-2-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702893
[4-bromo-2-(4-bromo-2-fluorophenoxy)phenyl]methanamine
CID 43365001
[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417401
[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 61032055
[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
[5-chloro-2-(2,5-difluoro-4-nitrophenoxy)phenyl]methanamine
CID 114857292

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine (CID 114417321) is [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine is Cc1cc(Oc2cc(Br)ccc2CN)c(F)cc1[N+](=O)[O-].
What is the InChIKey of [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
The InChIKey is ICSMJNMEWIETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-8-4-14(11(16)6-12(8)18(19)20)21-13-5-10(15)3-2-9(13)7-17/h2-6H,7,17H2,1H3.
What are the key properties of [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine has a molecular weight of 355.16 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 114417321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).