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

C19H17ClF4N2 — CID 3569575

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2c(F)cccc12
InChIInChI=1S/C19H17ClF4N2/c20-15-8-7-11(10-14(15)19(22,23)24)17-12(4-1-2-9-25)13-5-3-6-16(21)18(13)26-17/h3,5-8,10,26H,1-2,4,9,25H2
InChIKeyILCMGZZTZXVHRF-UHFFFAOYSA-N
MW384.80 g/mol
LogP5.93
Rot. Bonds5

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

4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine (PubChem CID 3569575) has the molecular formula C19H17ClF4N2 and a molecular weight of 384.80 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
PubChem CID3569575
Molecular FormulaC19H17ClF4N2
Molecular Weight384.80 g/mol
Exact Mass384.10
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2c(F)cccc12
InChIInChI=1S/C19H17ClF4N2/c20-15-8-7-11(10-14(15)19(22,23)24)17-12(4-1-2-9-25)13-5-3-6-16(21)18(13)26-17/h3,5-8,10,26H,1-2,4,9,25H2
InChIKeyILCMGZZTZXVHRF-UHFFFAOYSA-N
XLogP5.93
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.80
LogP ≤ 55.93
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-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3270834
4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3252240
4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3393614
4-[2-(2-chloro-4-fluorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4532381
4-[2-(2,3-dichlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 5140210
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3992197
4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
CID 4574426

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine (CID 3569575) is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c2c(F)cccc12.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine?
The InChIKey is ILCMGZZTZXVHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2/c20-15-8-7-11(10-14(15)19(22,23)24)17-12(4-1-2-9-25)13-5-3-6-16(21)18(13)26-17/h3,5-8,10,26H,1-2,4,9,25H2.
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine?
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine has a molecular weight of 384.80 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3569575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).