4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C20H16Cl2F6N2 — CID 4647984

IUPAC4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Cl)c2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C20H16Cl2F6N2/c21-14-6-3-5-12(17(14)22)18-11(4-1-2-7-29)16-13(20(26,27)28)8-10(19(23,24)25)9-15(16)30-18/h3,5-6,8-9,30H,1-2,4,7,29H2
InChIKeyNAYAFNVMYLWGMN-UHFFFAOYSA-N
MW469.26 g/mol
LogP7.46
Rot. Bonds5

About 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4647984) has the molecular formula C20H16Cl2F6N2 and a molecular weight of 469.26 g/mol. Its IUPAC name is 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4647984
Molecular FormulaC20H16Cl2F6N2
Molecular Weight469.26 g/mol
Exact Mass468.06
IUPAC Name4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc(Cl)c2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C20H16Cl2F6N2/c21-14-6-3-5-12(17(14)22)18-11(4-1-2-7-29)16-13(20(26,27)28)8-10(19(23,24)25)9-15(16)30-18/h3,5-6,8-9,30H,1-2,4,7,29H2
InChIKeyNAYAFNVMYLWGMN-UHFFFAOYSA-N
XLogP7.46
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 57.46
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-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310336
4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3891467
4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3899976
4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4011886
4-[2-(2,3-dichlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 5140210
4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5158000
4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4315259
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
4-[2-(2,6-dichlorophenyl)-4,6-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3449867
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4647984) is 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccc(Cl)c2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is NAYAFNVMYLWGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F6N2/c21-14-6-3-5-12(17(14)22)18-11(4-1-2-7-29)16-13(20(26,27)28)8-10(19(23,24)25)9-15(16)30-18/h3,5-6,8-9,30H,1-2,4,7,29H2.
What are the key properties of 4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 469.26 g/mol, XLogP of 7.46, 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)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4647984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).