3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine

C13H16F2N4 — CID 106220806

IUPAC3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(CC(F)(F)c2ccccc2)nn1
InChIInChI=1S/C13H16F2N4/c14-13(15,11-5-2-1-3-6-11)10-19-9-12(17-18-19)7-4-8-16/h1-3,5-6,9H,4,7-8,10,16H2
InChIKeyRCZUPLFSECTZRP-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.96
Rot. Bonds6

About 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine

3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine (PubChem CID 106220806) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine
PubChem CID106220806
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(CC(F)(F)c2ccccc2)nn1
InChIInChI=1S/C13H16F2N4/c14-13(15,11-5-2-1-3-6-11)10-19-9-12(17-18-19)7-4-8-16/h1-3,5-6,9H,4,7-8,10,16H2
InChIKeyRCZUPLFSECTZRP-UHFFFAOYSA-N
XLogP1.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol
CID 116790421
3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
2-amino-N-[[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]methyl]acetamide
CID 114778434
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]benzamide
CID 106221027
3-[1-(1,2-oxazol-5-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220716
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
2-[1-(2-fluoroethyl)triazol-4-yl]ethanamine
CID 116642361
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
2-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanamine
CID 116642242

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine (CID 106220806) is 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine is NCCCc1cn(CC(F)(F)c2ccccc2)nn1.
What is the InChIKey of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine?
The InChIKey is RCZUPLFSECTZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c14-13(15,11-5-2-1-3-6-11)10-19-9-12(17-18-19)7-4-8-16/h1-3,5-6,9H,4,7-8,10,16H2.
What are the key properties of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine?
3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine has a molecular weight of 266.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106220806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).