4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C19H17Cl2F3N2 — CID 5183043

IUPAC4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Cl)c2Cl)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H17Cl2F3N2/c20-15-6-3-5-13(17(15)21)18-12(4-1-2-9-25)14-10-11(19(22,23)24)7-8-16(14)26-18/h3,5-8,10,26H,1-2,4,9,25H2
InChIKeyBSYCMJPPEWFEOP-UHFFFAOYSA-N
MW401.26 g/mol
LogP6.44
Rot. Bonds5

About 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5183043) has the molecular formula C19H17Cl2F3N2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5183043
Molecular FormulaC19H17Cl2F3N2
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Cl)c2Cl)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H17Cl2F3N2/c20-15-6-3-5-13(17(15)21)18-12(4-1-2-9-25)14-10-11(19(22,23)24)7-8-16(14)26-18/h3,5-8,10,26H,1-2,4,9,25H2
InChIKeyBSYCMJPPEWFEOP-UHFFFAOYSA-N
XLogP6.44
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4647984
4-[2-(2,3-dichlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 5140210
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
CID 4012073
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 5183043) is 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccc(Cl)c2Cl)[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is BSYCMJPPEWFEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2/c20-15-6-3-5-13(17(15)21)18-12(4-1-2-9-25)14-10-11(19(22,23)24)7-8-16(14)26-18/h3,5-8,10,26H,1-2,4,9,25H2.
What are the key properties of 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 401.26 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5183043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).