[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine

C22H17Cl2F3N2 — CID 58092075

IUPAC[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine
SMILESNCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C22H17Cl2F3N2/c23-15-7-14(8-16(24)9-15)21(22(25,26)27)10-20(29-12-21)19-6-5-13(11-28)17-3-1-2-4-18(17)19/h1-9H,10-12,28H2
InChIKeyAKWNQAUGADPZCJ-UHFFFAOYSA-N
MW437.29 g/mol
LogP6.30
Rot. Bonds3

About [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine

[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine (PubChem CID 58092075) has the molecular formula C22H17Cl2F3N2 and a molecular weight of 437.29 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine
PubChem CID58092075
Molecular FormulaC22H17Cl2F3N2
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine
SMILESNCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C22H17Cl2F3N2/c23-15-7-14(8-16(24)9-15)21(22(25,26)27)10-20(29-12-21)19-6-5-13(11-28)17-3-1-2-4-18(17)19/h1-9H,10-12,28H2
InChIKeyAKWNQAUGADPZCJ-UHFFFAOYSA-N
XLogP6.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 56.30
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]naphthalen-1-yl]methanamine?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine (CID 58092075) is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine is NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine?
The InChIKey is AKWNQAUGADPZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2/c23-15-7-14(8-16(24)9-15)21(22(25,26)27)10-20(29-12-21)19-6-5-13(11-28)17-3-1-2-4-18(17)19/h1-9H,10-12,28H2.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine?
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine has a molecular weight of 437.29 g/mol, XLogP of 6.30, 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]naphthalen-1-yl]methanamine is sourced from PubChem (CID 58092075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).