[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine

C16H13BrF2N2 — CID 106265006

IUPAC[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine
SMILESNCc1cccc2c1ccn2Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H13BrF2N2/c17-13-4-5-14(18)12(16(13)19)9-21-7-6-11-10(8-20)2-1-3-15(11)21/h1-7H,8-9,20H2
InChIKeyLVTFSILTAMLTMW-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.19
Rot. Bonds3

About [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine

[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine (PubChem CID 106265006) has the molecular formula C16H13BrF2N2 and a molecular weight of 351.19 g/mol. Its IUPAC name is [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine
PubChem CID106265006
Molecular FormulaC16H13BrF2N2
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine
SMILESNCc1cccc2c1ccn2Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H13BrF2N2/c17-13-4-5-14(18)12(16(13)19)9-21-7-6-11-10(8-20)2-1-3-15(11)21/h1-7H,8-9,20H2
InChIKeyLVTFSILTAMLTMW-UHFFFAOYSA-N
XLogP4.19
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(3,4-difluorophenyl)methyl]indol-4-yl]methanamine
CID 82920553
[1-[(4-chloro-2-fluorophenyl)methyl]indol-4-yl]methanamine
CID 114851516
[3-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262960
[1-[(2-fluoro-3-methoxyphenyl)methyl]indol-4-yl]methanamine
CID 104792943
1-[(3-bromo-2,6-difluorophenyl)methyl]-6-fluoroindole
CID 106270507
[1-[(4-fluoro-2-methylphenyl)methyl]indol-4-yl]methanamine
CID 114346645
2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine
CID 82926195
1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile
CID 106266361
1-[(2-bromo-5-methoxyphenyl)methyl]-4-fluoroindole
CID 82792935
4-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116625944
1-[(3-bromo-2,6-difluorophenyl)methyl]indazol-3-amine
CID 106270947
1-[(2,3,6-trifluorophenyl)methyl]indole
CID 22256789

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine?
The IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine (CID 106265006) is [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine.
What is the SMILES notation for [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine?
The canonical SMILES for [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine is NCc1cccc2c1ccn2Cc1c(F)ccc(Br)c1F.
What is the InChIKey of [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine?
The InChIKey is LVTFSILTAMLTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2/c17-13-4-5-14(18)12(16(13)19)9-21-7-6-11-10(8-20)2-1-3-15(11)21/h1-7H,8-9,20H2.
What are the key properties of [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine?
[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine has a molecular weight of 351.19 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine is sourced from PubChem (CID 106265006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).