3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine

C15H10BrF3N2S — CID 118894409

IUPAC3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF3N2S/c16-11-6-5-8(7-10(11)15(17,18)19)21-13-9-3-1-2-4-12(9)22-14(13)20/h1-7,21H,20H2
InChIKeyXKOLXDOJDCBVQA-UHFFFAOYSA-N
MW387.22 g/mol
LogP6.01
Rot. Bonds2

About 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine

3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine (PubChem CID 118894409) has the molecular formula C15H10BrF3N2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine
PubChem CID118894409
Molecular FormulaC15H10BrF3N2S
Molecular Weight387.22 g/mol
Exact Mass385.97
IUPAC Name3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF3N2S/c16-11-6-5-8(7-10(11)15(17,18)19)21-13-9-3-1-2-4-12(9)22-14(13)20/h1-7,21H,20H2
InChIKeyXKOLXDOJDCBVQA-UHFFFAOYSA-N
XLogP6.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80909095
2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 116796985
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 80840874
5-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-N-methylpyridine-3,5-diamine
CID 104534939
N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine
CID 12898686
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 80842036
N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrazin-2-amine
CID 80915262
4-N-(4-bromo-2,6-dimethylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 65468688
4-N-(2-bromo-6-chloro-4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107609120
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 169099220
4-N-(2-bromo-5-chlorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 81263721

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
The IUPAC name of 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine (CID 118894409) is 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
The canonical SMILES for 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine is Nc1sc2ccccc2c1Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
The InChIKey is XKOLXDOJDCBVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2S/c16-11-6-5-8(7-10(11)15(17,18)19)21-13-9-3-1-2-4-12(9)22-14(13)20/h1-7,21H,20H2.
What are the key properties of 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine?
3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine has a molecular weight of 387.22 g/mol, XLogP of 6.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 118894409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).