N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline

C13H13BrFNO2 — CID 104652255

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(Br)o2)cc1F
InChIInChI=1S/C13H13BrFNO2/c1-8(11-5-6-13(14)18-11)16-9-3-4-12(17-2)10(15)7-9/h3-8,16H,1-2H3
InChIKeyZZKLPFKRSQNOGP-UHFFFAOYSA-N
MW314.15 g/mol
LogP4.36
Rot. Bonds4

About N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline

N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline (PubChem CID 104652255) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline
PubChem CID104652255
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(Br)o2)cc1F
InChIInChI=1S/C13H13BrFNO2/c1-8(11-5-6-13(14)18-11)16-9-3-4-12(17-2)10(15)7-9/h3-8,16H,1-2H3
InChIKeyZZKLPFKRSQNOGP-UHFFFAOYSA-N
XLogP4.36
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-bromofuran-2-yl)ethyl]-3-(difluoromethoxy)-4-methoxyaniline
CID 104652591
N-[1-(5-bromofuran-2-yl)ethyl]-4-chloroaniline
CID 104652071
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917448
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
CID 104651996
3-fluoro-4-methoxy-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43380564
4-[1-(5-bromofuran-2-yl)ethylamino]phenol
CID 104652665
N-[(5-bromofuran-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43225812
N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
CID 93292866
3,4-difluoro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43193828
3-fluoro-4-methoxy-N-(1-pyridin-3-ylethyl)aniline
CID 43380580
2-(3-fluoro-4-methoxyanilino)-N-propylpropanamide
CID 43380767
3-fluoro-4-methoxy-N-methylaniline
CID 21307269

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline (CID 104652255) is N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline is COc1ccc(NC(C)c2ccc(Br)o2)cc1F.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline?
The InChIKey is ZZKLPFKRSQNOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-8(11-5-6-13(14)18-11)16-9-3-4-12(17-2)10(15)7-9/h3-8,16H,1-2H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline?
N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline has a molecular weight of 314.15 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 104652255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).