1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine

C16H14F2N2S — CID 82917028

IUPAC1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2S/c1-21-16-8-11(19)7-15-12(16)4-5-20(15)9-10-2-3-13(17)14(18)6-10/h2-8H,9,19H2,1H3
InChIKeyZCBDPLQIASNIQO-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.27
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine

1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine (PubChem CID 82917028) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine
PubChem CID82917028
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2S/c1-21-16-8-11(19)7-15-12(16)4-5-20(15)9-10-2-3-13(17)14(18)6-10/h2-8H,9,19H2,1H3
InChIKeyZCBDPLQIASNIQO-UHFFFAOYSA-N
XLogP4.27
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-methylsulfanylindol-6-amine
CID 126992229
1-(cyclopropylmethyl)-4-methylsulfanylindol-6-amine
CID 78925697
1-[(E)-but-2-enyl]-4-methylsulfanylindol-6-amine
CID 107900552
1-(ethoxymethyl)-4-methylsulfanylindol-6-amine
CID 65369299
1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine
CID 107306379
4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine
CID 106704842
1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine
CID 106438399
[1-[(3,4-difluorophenyl)methyl]indol-4-yl]methanamine
CID 82920553
4-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116625944
2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine
CID 82926195
1-[1-[(3,4-difluorophenyl)methyl]indol-5-yl]-N-methylmethanamine
CID 82926335
1-[1-[(3,4-difluorophenyl)methyl]indol-6-yl]-N-methylmethanamine
CID 82926342

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine (CID 82917028) is 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine is CSc1cc(N)cc2c1ccn2Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The InChIKey is ZCBDPLQIASNIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c1-21-16-8-11(19)7-15-12(16)4-5-20(15)9-10-2-3-13(17)14(18)6-10/h2-8H,9,19H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine has a molecular weight of 304.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine is sourced from PubChem (CID 82917028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).