N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine

C13H16F3N3 — CID 134525325

IUPACN-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
SMILESCCCNc1cn(CC2=CC(F)C(F)C(F)=C2)cn1
InChIInChI=1S/C13H16F3N3/c1-2-3-17-12-7-19(8-18-12)6-9-4-10(14)13(16)11(15)5-9/h4-5,7-8,10,13,17H,2-3,6H2,1H3
InChIKeyRKVWOHAWRSBLFM-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.17
Rot. Bonds5

About N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine

N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine (PubChem CID 134525325) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine.

Molecular Properties

Compound NameN-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
PubChem CID134525325
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC NameN-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
SMILESCCCNc1cn(CC2=CC(F)C(F)C(F)=C2)cn1
InChIInChI=1S/C13H16F3N3/c1-2-3-17-12-7-19(8-18-12)6-9-4-10(14)13(16)11(15)5-9/h4-5,7-8,10,13,17H,2-3,6H2,1H3
InChIKeyRKVWOHAWRSBLFM-UHFFFAOYSA-N
XLogP3.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine?
The IUPAC name of N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine (CID 134525325) is N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine.
What is the SMILES notation for N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine?
The canonical SMILES for N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine is CCCNc1cn(CC2=CC(F)C(F)C(F)=C2)cn1.
What is the InChIKey of N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine?
The InChIKey is RKVWOHAWRSBLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-2-3-17-12-7-19(8-18-12)6-9-4-10(14)13(16)11(15)5-9/h4-5,7-8,10,13,17H,2-3,6H2,1H3.
What are the key properties of N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine?
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine has a molecular weight of 271.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine is sourced from PubChem (CID 134525325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).