N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline

C12H8BrClF3NO — CID 28534147

IUPACN-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1ccc(Br)o1
InChIInChI=1S/C12H8BrClF3NO/c13-11-4-2-8(19-11)6-18-10-3-1-7(14)5-9(10)12(15,16)17/h1-5,18H,6H2
InChIKeyFLYKPGZNDPCIMR-UHFFFAOYSA-N
MW354.55 g/mol
LogP5.33
Rot. Bonds3

About N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline

N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline (PubChem CID 28534147) has the molecular formula C12H8BrClF3NO and a molecular weight of 354.55 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
PubChem CID28534147
Molecular FormulaC12H8BrClF3NO
Molecular Weight354.55 g/mol
Exact Mass352.94
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1ccc(Br)o1
InChIInChI=1S/C12H8BrClF3NO/c13-11-4-2-8(19-11)6-18-10-3-1-7(14)5-9(10)12(15,16)17/h1-5,18H,6H2
InChIKeyFLYKPGZNDPCIMR-UHFFFAOYSA-N
XLogP5.33
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28548305
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-fluoroaniline
CID 43716493
4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 43760268
N-[(5-bromofuran-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 28543316
5-bromo-N-[(5-bromofuran-2-yl)methyl]-2-fluoroaniline
CID 43555430
N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 104796648
N-[(2-aminophenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66385827
N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 115937775
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66473781
N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline
CID 43733657
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2,5-difluoroaniline
CID 107609488

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline (CID 28534147) is N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Cl)ccc1NCc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The InChIKey is FLYKPGZNDPCIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3NO/c13-11-4-2-8(19-11)6-18-10-3-1-7(14)5-9(10)12(15,16)17/h1-5,18H,6H2.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline has a molecular weight of 354.55 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 28534147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).