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

C14H17F2N3S — CID 66133125

IUPAC2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccccc1SC(F)F
InChIInChI=1S/C14H17F2N3S/c1-2-7-19-10-17-8-11(19)9-18-12-5-3-4-6-13(12)20-14(15)16/h3-6,8,10,14,18H,2,7,9H2,1H3
InChIKeyZQEIQODLWGPVEH-UHFFFAOYSA-N
MW297.37 g/mol
LogP4.22
Rot. Bonds7

About 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline

2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline (PubChem CID 66133125) has the molecular formula C14H17F2N3S and a molecular weight of 297.37 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline
PubChem CID66133125
Molecular FormulaC14H17F2N3S
Molecular Weight297.37 g/mol
Exact Mass297.11
IUPAC Name2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1ccccc1SC(F)F
InChIInChI=1S/C14H17F2N3S/c1-2-7-19-10-17-8-11(19)9-18-12-5-3-4-6-13(12)20-14(15)16/h3-6,8,10,14,18H,2,7,9H2,1H3
InChIKeyZQEIQODLWGPVEH-UHFFFAOYSA-N
XLogP4.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66133336
2-[2-[(3-propylimidazol-4-yl)methylamino]phenyl]sulfanylacetamide
CID 66130148
2-iodo-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66135192
2-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134768
2-fluoro-3-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 114254514
N-[(3-propylimidazol-4-yl)methyl]quinolin-8-amine
CID 66135184
5-fluoro-2-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132522
N-[(3-propylimidazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 66132713
1-[2-(difluoromethoxy)phenyl]-N-[(3-propylimidazol-4-yl)methyl]methanamine
CID 66134173
2-methyl-3-[(3-propylimidazol-4-yl)methylamino]benzamide
CID 66130936
1,3-dimethyl-N-[(3-propylimidazol-4-yl)methyl]pyrazol-4-amine
CID 102804515
2,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132507

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline (CID 66133125) is 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline is CCCn1cncc1CNc1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline?
The InChIKey is ZQEIQODLWGPVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3S/c1-2-7-19-10-17-8-11(19)9-18-12-5-3-4-6-13(12)20-14(15)16/h3-6,8,10,14,18H,2,7,9H2,1H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline?
2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline has a molecular weight of 297.37 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(3-propylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).