1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole

C27H29F6N5 — CID 158955108

IUPAC1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole
SMILESCCC(C)Nc1ccc(C(F)(F)F)cc1N.CCCn1c(-c2ccncc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H14F3N3.C11H15F3N2/c1-2-9-22-14-10-12(16(17,18)19)3-4-13(14)21-15(22)11-5-7-20-8-6-11;1-3-7(2)16-10-5-4-8(6-9(10)15)11(12,13)14/h3-8,10H,2,9H2,1H3;4-7,16H,3,15H2,1-2H3
InChIKeyJLXDQJVQBFYPEI-UHFFFAOYSA-N
MW537.55 g/mol
LogP8.03
Rot. Bonds6

About 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole

1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole (PubChem CID 158955108) has the molecular formula C27H29F6N5 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole
PubChem CID158955108
Molecular FormulaC27H29F6N5
Molecular Weight537.55 g/mol
Exact Mass537.23
IUPAC Name1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole
SMILESCCC(C)Nc1ccc(C(F)(F)F)cc1N.CCCn1c(-c2ccncc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H14F3N3.C11H15F3N2/c1-2-9-22-14-10-12(16(17,18)19)3-4-13(14)21-15(22)11-5-7-20-8-6-11;1-3-7(2)16-10-5-4-8(6-9(10)15)11(12,13)14/h3-8,10H,2,9H2,1H3;4-7,16H,3,15H2,1-2H3
InChIKeyJLXDQJVQBFYPEI-UHFFFAOYSA-N
XLogP8.03
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole (CID 158955108) is 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole is CCC(C)Nc1ccc(C(F)(F)F)cc1N.CCCn1c(-c2ccncc2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole?
The InChIKey is JLXDQJVQBFYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3.C11H15F3N2/c1-2-9-22-14-10-12(16(17,18)19)3-4-13(14)21-15(22)11-5-7-20-8-6-11;1-3-7(2)16-10-5-4-8(6-9(10)15)11(12,13)14/h3-8,10H,2,9H2,1H3;4-7,16H,3,15H2,1-2H3.
What are the key properties of 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole?
1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole has a molecular weight of 537.55 g/mol, XLogP of 8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine;1-propyl-2-pyridin-4-yl-6-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 158955108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).