3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline

C16H14ClFN2 — CID 107363989

IUPAC3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline
SMILESCn1cc(CNc2cc(F)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C16H14ClFN2/c1-20-10-11(15-4-2-3-5-16(15)20)9-19-14-7-12(17)6-13(18)8-14/h2-8,10,19H,9H2,1H3
InChIKeyZHYZNBPJPWDKSV-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.58
Rot. Bonds3

About 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline

3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline (PubChem CID 107363989) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline
PubChem CID107363989
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline
SMILESCn1cc(CNc2cc(F)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C16H14ClFN2/c1-20-10-11(15-4-2-3-5-16(15)20)9-19-14-7-12(17)6-13(18)8-14/h2-8,10,19H,9H2,1H3
InChIKeyZHYZNBPJPWDKSV-UHFFFAOYSA-N
XLogP4.58
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline (CID 107363989) is 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline is Cn1cc(CNc2cc(F)cc(Cl)c2)c2ccccc21.
What is the InChIKey of 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline?
The InChIKey is ZHYZNBPJPWDKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-20-10-11(15-4-2-3-5-16(15)20)9-19-14-7-12(17)6-13(18)8-14/h2-8,10,19H,9H2,1H3.
What are the key properties of 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline?
3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline has a molecular weight of 288.75 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[(1-methylindol-3-yl)methyl]aniline is sourced from PubChem (CID 107363989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).