1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine

C21H20F3N3 — CID 141288828

IUPAC1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine
SMILESNC1CCc2cccc(Nc3ccc(-c4ccc(C(F)(F)F)cc4)[nH]3)c2C1
InChIInChI=1S/C21H20F3N3/c22-21(23,24)15-7-4-14(5-8-15)18-10-11-20(26-18)27-19-3-1-2-13-6-9-16(25)12-17(13)19/h1-5,7-8,10-11,16,26-27H,6,9,12,25H2
InChIKeyKWABUWZCMXBGPO-UHFFFAOYSA-N
MW371.41 g/mol
LogP5.26
Rot. Bonds3

About 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine

1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine (PubChem CID 141288828) has the molecular formula C21H20F3N3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine.

Molecular Properties

Compound Name1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine
PubChem CID141288828
Molecular FormulaC21H20F3N3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine
SMILESNC1CCc2cccc(Nc3ccc(-c4ccc(C(F)(F)F)cc4)[nH]3)c2C1
InChIInChI=1S/C21H20F3N3/c22-21(23,24)15-7-4-14(5-8-15)18-10-11-20(26-18)27-19-3-1-2-13-6-9-16(25)12-17(13)19/h1-5,7-8,10-11,16,26-27H,6,9,12,25H2
InChIKeyKWABUWZCMXBGPO-UHFFFAOYSA-N
XLogP5.26
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The IUPAC name of 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine (CID 141288828) is 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine.
What is the SMILES notation for 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The canonical SMILES for 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine is NC1CCc2cccc(Nc3ccc(-c4ccc(C(F)(F)F)cc4)[nH]3)c2C1.
What is the InChIKey of 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The InChIKey is KWABUWZCMXBGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3/c22-21(23,24)15-7-4-14(5-8-15)18-10-11-20(26-18)27-19-3-1-2-13-6-9-16(25)12-17(13)19/h1-5,7-8,10-11,16,26-27H,6,9,12,25H2.
What are the key properties of 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine has a molecular weight of 371.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine is sourced from PubChem (CID 141288828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).