2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine

C17H16ClFN2 — CID 102917786

IUPAC2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine
SMILESNCCc1ccc2ccn(Cc3cccc(F)c3Cl)c2c1
InChIInChI=1S/C17H16ClFN2/c18-17-14(2-1-3-15(17)19)11-21-9-7-13-5-4-12(6-8-20)10-16(13)21/h1-5,7,9-10H,6,8,11,20H2
InChIKeyLOHKUYMEPAODFW-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.98
Rot. Bonds4

About 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine

2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine (PubChem CID 102917786) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine
PubChem CID102917786
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine
SMILESNCCc1ccc2ccn(Cc3cccc(F)c3Cl)c2c1
InChIInChI=1S/C17H16ClFN2/c18-17-14(2-1-3-15(17)19)11-21-9-7-13-5-4-12(6-8-20)10-16(13)21/h1-5,7,9-10H,6,8,11,20H2
InChIKeyLOHKUYMEPAODFW-UHFFFAOYSA-N
XLogP3.98
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2,3-dichlorophenyl)methyl]indol-6-yl]ethanamine
CID 107309943
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623355
1-[(2-fluorophenyl)methyl]indol-6-amine
CID 43308904
2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine
CID 102917723
[1-[(2-chloro-3-fluorophenyl)methyl]indol-7-yl]methanamine
CID 115984379
4-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623871
[1-[(5-chloro-2-fluorophenyl)methyl]indol-6-yl]methanol
CID 103047381
6-chloro-1-[(4-chloro-2-fluorophenyl)methyl]indole
CID 114859541
4-chloro-3-[(6-fluoroindol-1-yl)methyl]aniline
CID 43169100
6-chloro-1-[(3,4-difluorophenyl)methyl]indole
CID 116620611
2-[3-chloro-4-[(2-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 115984038
2-[1-[(1-methyltriazol-4-yl)methyl]indol-6-yl]ethanamine
CID 107053881

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine?
The IUPAC name of 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine (CID 102917786) is 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine.
What is the SMILES notation for 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine?
The canonical SMILES for 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine is NCCc1ccc2ccn(Cc3cccc(F)c3Cl)c2c1.
What is the InChIKey of 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine?
The InChIKey is LOHKUYMEPAODFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c18-17-14(2-1-3-15(17)19)11-21-9-7-13-5-4-12(6-8-20)10-16(13)21/h1-5,7,9-10H,6,8,11,20H2.
What are the key properties of 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine?
2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine has a molecular weight of 302.78 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine is sourced from PubChem (CID 102917786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).