N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

C14H16F3N3S — CID 66129543

IUPACN-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCCCn1cncc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3S/c1-2-7-20-10-18-8-12(20)9-19-11-3-5-13(6-4-11)21-14(15,16)17/h3-6,8,10,19H,2,7,9H2,1H3
InChIKeyZIQKHLXSZQGNMD-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.52
Rot. Bonds6

About N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 66129543) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID66129543
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC NameN-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCCCn1cncc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3S/c1-2-7-20-10-18-8-12(20)9-19-11-3-5-13(6-4-11)21-14(15,16)17/h3-6,8,10,19H,2,7,9H2,1H3
InChIKeyZIQKHLXSZQGNMD-UHFFFAOYSA-N
XLogP4.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (CID 66129543) is N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is CCCn1cncc1CNc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is ZIQKHLXSZQGNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c1-2-7-20-10-18-8-12(20)9-19-11-3-5-13(6-4-11)21-14(15,16)17/h3-6,8,10,19H,2,7,9H2,1H3.
What are the key properties of N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 315.36 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 66129543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).