[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine

C18H15Cl2F3N2 — CID 58092100

IUPAC[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
SMILESNCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H15Cl2F3N2/c19-14-5-13(6-15(20)7-14)17(18(21,22)23)8-16(25-10-17)12-3-1-11(9-24)2-4-12/h1-7H,8-10,24H2
InChIKeyHMUOQKVNJRUEAZ-UHFFFAOYSA-N
MW387.23 g/mol
LogP5.15
Rot. Bonds3

About [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine

[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine (PubChem CID 58092100) has the molecular formula C18H15Cl2F3N2 and a molecular weight of 387.23 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
PubChem CID58092100
Molecular FormulaC18H15Cl2F3N2
Molecular Weight387.23 g/mol
Exact Mass386.06
IUPAC Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
SMILESNCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H15Cl2F3N2/c19-14-5-13(6-15(20)7-14)17(18(21,22)23)8-16(25-10-17)12-3-1-11(9-24)2-4-12/h1-7H,8-10,24H2
InChIKeyHMUOQKVNJRUEAZ-UHFFFAOYSA-N
XLogP5.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.23
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine (CID 58092100) is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine is NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
The InChIKey is HMUOQKVNJRUEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2/c19-14-5-13(6-15(20)7-14)17(18(21,22)23)8-16(25-10-17)12-3-1-11(9-24)2-4-12/h1-7H,8-10,24H2.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine has a molecular weight of 387.23 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine is sourced from PubChem (CID 58092100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).