4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline

C16H14F3N3 — CID 25254992

IUPAC4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline
SMILESNCc1ccc2[nH]c(-c3ccc(N)c(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C16H14F3N3/c17-16(18,19)12-6-10(2-3-13(12)21)15-7-11-5-9(8-20)1-4-14(11)22-15/h1-7,22H,8,20-21H2
InChIKeyVNMUJKNTYUGBBS-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.89
Rot. Bonds2

About 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline

4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline (PubChem CID 25254992) has the molecular formula C16H14F3N3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline
PubChem CID25254992
Molecular FormulaC16H14F3N3
Molecular Weight305.30 g/mol
Exact Mass305.11
IUPAC Name4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline
SMILESNCc1ccc2[nH]c(-c3ccc(N)c(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C16H14F3N3/c17-16(18,19)12-6-10(2-3-13(12)21)15-7-11-5-9(8-20)1-4-14(11)22-15/h1-7,22H,8,20-21H2
InChIKeyVNMUJKNTYUGBBS-UHFFFAOYSA-N
XLogP3.89
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-(trifluoromethyl)aniline
CID 55255909
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
5-[5-(aminomethyl)-1H-indol-2-yl]-1,3,4-thiadiazol-2-amine
CID 137242104
2-[2-(4-fluorophenyl)-1H-indol-5-yl]ethanol
CID 175148463
4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline
CID 166047782
5-methyl-2-(4-methylphenyl)-1H-indol-6-amine
CID 82389166
[2-(1-methyl-5-phenylpyrazol-4-yl)-1H-indol-5-yl]methanamine
CID 25253893
(2-phenyl-1H-indol-5-yl)methanol
CID 44577788
ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate
CID 142738596
5-(5-chloro-1H-indol-2-yl)-2-methylaniline
CID 39358848
[4-iodo-3-(trifluoromethyl)phenyl]methanamine
CID 53414331
2-chloro-4-(1H-indol-2-yl)aniline
CID 150315319

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline (CID 25254992) is 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline is NCc1ccc2[nH]c(-c3ccc(N)c(C(F)(F)F)c3)cc2c1.
What is the InChIKey of 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline?
The InChIKey is VNMUJKNTYUGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3/c17-16(18,19)12-6-10(2-3-13(12)21)15-7-11-5-9(8-20)1-4-14(11)22-15/h1-7,22H,8,20-21H2.
What are the key properties of 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline?
4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline has a molecular weight of 305.30 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 25254992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).