(1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine

C19H16Cl3F3N2 — CID 118207199

IUPAC(1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(C2(C(F)(F)F)CN=C(c3cc(Cl)c(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C19H16Cl3F3N2/c1-10(26)11-2-4-13(5-3-11)18(19(23,24)25)8-16(27-9-18)12-6-14(20)17(22)15(21)7-12/h2-7,10H,8-9,26H2,1H3/t10-,18?/m0/s1
InChIKeyUTXMKZVZIUTUTL-APDXDRDNSA-N
MW435.70 g/mol
LogP6.36
Rot. Bonds3

About (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine

(1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine (PubChem CID 118207199) has the molecular formula C19H16Cl3F3N2 and a molecular weight of 435.70 g/mol. Its IUPAC name is (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine
PubChem CID118207199
Molecular FormulaC19H16Cl3F3N2
Molecular Weight435.70 g/mol
Exact Mass434.03
IUPAC Name(1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(C2(C(F)(F)F)CN=C(c3cc(Cl)c(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C19H16Cl3F3N2/c1-10(26)11-2-4-13(5-3-11)18(19(23,24)25)8-16(27-9-18)12-6-14(20)17(22)15(21)7-12/h2-7,10H,8-9,26H2,1H3/t10-,18?/m0/s1
InChIKeyUTXMKZVZIUTUTL-APDXDRDNSA-N
XLogP6.36
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine (CID 118207199) is (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine is C[C@H](N)c1ccc(C2(C(F)(F)F)CN=C(c3cc(Cl)c(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine?
The InChIKey is UTXMKZVZIUTUTL-APDXDRDNSA-N. The full InChI is InChI=1S/C19H16Cl3F3N2/c1-10(26)11-2-4-13(5-3-11)18(19(23,24)25)8-16(27-9-18)12-6-14(20)17(22)15(21)7-12/h2-7,10H,8-9,26H2,1H3/t10-,18?/m0/s1.
What are the key properties of (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine?
(1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine has a molecular weight of 435.70 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[5-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 118207199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).