N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline

C14H13BrFNO — CID 28585613

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H13BrFNO/c1-18-13-4-2-3-12(8-13)17-9-10-5-6-11(16)7-14(10)15/h2-8,17H,9H2,1H3
InChIKeyPJNCFTRBHAKJML-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.21
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline

N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline (PubChem CID 28585613) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
PubChem CID28585613
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H13BrFNO/c1-18-13-4-2-3-12(8-13)17-9-10-5-6-11(16)7-14(10)15/h2-8,17H,9H2,1H3
InChIKeyPJNCFTRBHAKJML-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
CID 102766466
N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline
CID 65023906
2-[(3-bromoanilino)methyl]-5-methoxyphenol
CID 61267663
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-3-fluoroaniline
CID 65437532
N-[(2-bromo-4-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55196577
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
CID 112748949
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
N-[(2-bromophenyl)methyl]-3-ethoxyaniline
CID 54865434
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline (CID 28585613) is N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline is COc1cccc(NCc2ccc(F)cc2Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline?
The InChIKey is PJNCFTRBHAKJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-18-13-4-2-3-12(8-13)17-9-10-5-6-11(16)7-14(10)15/h2-8,17H,9H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline?
N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline has a molecular weight of 310.17 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline is sourced from PubChem (CID 28585613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).