4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C19H17Cl2F3N2 — CID 3630655

IUPAC4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)cc2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C19H17Cl2F3N2/c20-12-6-4-11(5-7-12)17-13(3-1-2-10-25)16-15(21)9-8-14(18(16)26-17)19(22,23)24/h4-9,26H,1-3,10,25H2
InChIKeyBDFSEJGBDIBWMA-UHFFFAOYSA-N
MW401.26 g/mol
LogP6.44
Rot. Bonds5

About 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3630655) has the molecular formula C19H17Cl2F3N2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3630655
Molecular FormulaC19H17Cl2F3N2
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)cc2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C19H17Cl2F3N2/c20-12-6-4-11(5-7-12)17-13(3-1-2-10-25)16-15(21)9-8-14(18(16)26-17)19(22,23)24/h4-9,26H,1-3,10,25H2
InChIKeyBDFSEJGBDIBWMA-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-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3992197
4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4235880
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3494496
4-(4,7-dichloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 5228525
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500746
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 5165758
4-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3919387

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3630655) is 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Cl)cc2)[nH]c2c(C(F)(F)F)ccc(Cl)c12.
What is the InChIKey of 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is BDFSEJGBDIBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2/c20-12-6-4-11(5-7-12)17-13(3-1-2-10-25)16-15(21)9-8-14(18(16)26-17)19(22,23)24/h4-9,26H,1-3,10,25H2.
What are the key properties of 4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[4-chloro-2-(4-chlorophenyl)-7-(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-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3630655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).