2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

C14H10BrClFN3S — CID 107610739

IUPAC2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESFc1cc(Cl)c(NCc2cn[nH]c2-c2cccs2)c(Br)c1
InChIInChI=1S/C14H10BrClFN3S/c15-10-4-9(17)5-11(16)14(10)18-6-8-7-19-20-13(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20)
InChIKeyBKDSFBGIUSIDOL-UHFFFAOYSA-N
MW386.68 g/mol
LogP5.31
Rot. Bonds4

About 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 107610739) has the molecular formula C14H10BrClFN3S and a molecular weight of 386.68 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID107610739
Molecular FormulaC14H10BrClFN3S
Molecular Weight386.68 g/mol
Exact Mass384.95
IUPAC Name2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESFc1cc(Cl)c(NCc2cn[nH]c2-c2cccs2)c(Br)c1
InChIInChI=1S/C14H10BrClFN3S/c15-10-4-9(17)5-11(16)14(10)18-6-8-7-19-20-13(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20)
InChIKeyBKDSFBGIUSIDOL-UHFFFAOYSA-N
XLogP5.31
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.68
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 83078504
5-bromo-6-chloro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 103930517
4-chloro-2-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43785115
3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 62809140
4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43758839
4-fluoro-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43764924
4-chloro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 83166919
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
CID 107610481
1,3,5-trimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrazol-4-amine
CID 43768889
1-(2-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233210
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]thiophen-3-amine
CID 66349893
1-(4-chlorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233196

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (CID 107610739) is 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is Fc1cc(Cl)c(NCc2cn[nH]c2-c2cccs2)c(Br)c1.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is BKDSFBGIUSIDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN3S/c15-10-4-9(17)5-11(16)14(10)18-6-8-7-19-20-13(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20).
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 386.68 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 107610739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).