2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline

C14H15BrClFN2 — CID 107610291

IUPAC2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCn1ccc(CNc2c(Cl)cc(F)cc2Br)c1
InChIInChI=1S/C14H15BrClFN2/c1-2-4-19-5-3-10(9-19)8-18-14-12(15)6-11(17)7-13(14)16/h3,5-7,9,18H,2,4,8H2,1H3
InChIKeyOOKFUCCTMUSXNJ-UHFFFAOYSA-N
MW345.64 g/mol
LogP5.07
Rot. Bonds5

About 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline

2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline (PubChem CID 107610291) has the molecular formula C14H15BrClFN2 and a molecular weight of 345.64 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline
PubChem CID107610291
Molecular FormulaC14H15BrClFN2
Molecular Weight345.64 g/mol
Exact Mass344.01
IUPAC Name2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCn1ccc(CNc2c(Cl)cc(F)cc2Br)c1
InChIInChI=1S/C14H15BrClFN2/c1-2-4-19-5-3-10(9-19)8-18-14-12(15)6-11(17)7-13(14)16/h3,5-7,9,18H,2,4,8H2,1H3
InChIKeyOOKFUCCTMUSXNJ-UHFFFAOYSA-N
XLogP5.07
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-trichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399461
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048
3,5-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399850
5-fluoro-2-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399856
2-bromo-6-chloro-4-fluoro-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]aniline
CID 107610278
2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107610737
2,3-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66400502
1-(4-bromophenyl)-N-[(1-propylpyrrol-3-yl)methyl]methanamine
CID 66399030
3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66397516
3-bromo-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416185
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 91660875

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline (CID 107610291) is 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline is CCCn1ccc(CNc2c(Cl)cc(F)cc2Br)c1.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The InChIKey is OOKFUCCTMUSXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClFN2/c1-2-4-19-5-3-10(9-19)8-18-14-12(15)6-11(17)7-13(14)16/h3,5-7,9,18H,2,4,8H2,1H3.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline?
2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline has a molecular weight of 345.64 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 107610291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).