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

C12H7Br2ClF3NS — CID 102830020

IUPAC2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C12H7Br2ClF3NS/c13-8-4-7(20-11(8)14)5-19-10-3-6(12(16,17)18)1-2-9(10)15/h1-4,19H,5H2
InChIKeyNZWFGFAPHHWROB-UHFFFAOYSA-N
MW449.52 g/mol
LogP6.56
Rot. Bonds3

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

2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 102830020) has the molecular formula C12H7Br2ClF3NS and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID102830020
Molecular FormulaC12H7Br2ClF3NS
Molecular Weight449.52 g/mol
Exact Mass446.83
IUPAC Name2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C12H7Br2ClF3NS/c13-8-4-7(20-11(8)14)5-19-10-3-6(12(16,17)18)1-2-9(10)15/h1-4,19H,5H2
InChIKeyNZWFGFAPHHWROB-UHFFFAOYSA-N
XLogP6.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 28543316
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 28545060
4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
CID 107632436
2-chloro-N-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 43312527
2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 43217289
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 115982770
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 102830020) is 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Cl)c(NCc2cc(Br)c(Br)s2)c1.
What is the InChIKey of 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is NZWFGFAPHHWROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2ClF3NS/c13-8-4-7(20-11(8)14)5-19-10-3-6(12(16,17)18)1-2-9(10)15/h1-4,19H,5H2.
What are the key properties of 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 449.52 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 102830020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).