4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

C19H16Cl3F3N2 — CID 3677941

IUPAC4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C19H16Cl3F3N2/c20-14-6-4-10(19(23,24)25)9-13(14)17-11(3-1-2-8-26)12-5-7-15(21)16(22)18(12)27-17/h4-7,9,27H,1-3,8,26H2
InChIKeyQXDDCGFKHFUQHF-UHFFFAOYSA-N
MW435.70 g/mol
LogP7.10
Rot. Bonds5

About 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine

4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (PubChem CID 3677941) has the molecular formula C19H16Cl3F3N2 and a molecular weight of 435.70 g/mol. Its IUPAC name is 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
PubChem CID3677941
Molecular FormulaC19H16Cl3F3N2
Molecular Weight435.70 g/mol
Exact Mass434.03
IUPAC Name4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C19H16Cl3F3N2/c20-14-6-4-10(19(23,24)25)9-13(14)17-11(3-1-2-8-26)12-5-7-15(21)16(22)18(12)27-17/h4-7,9,27H,1-3,8,26H2
InChIKeyQXDDCGFKHFUQHF-UHFFFAOYSA-N
XLogP7.10
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 57.10
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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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine (CID 3677941) is 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cc(C(F)(F)F)ccc2Cl)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
The InChIKey is QXDDCGFKHFUQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3F3N2/c20-14-6-4-10(19(23,24)25)9-13(14)17-11(3-1-2-8-26)12-5-7-15(21)16(22)18(12)27-17/h4-7,9,27H,1-3,8,26H2.
What are the key properties of 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine?
4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine has a molecular weight of 435.70 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dichloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3677941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).