3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine

C13H16F2N4 — CID 44540612

IUPAC3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine
SMILESCN(C)CCC(c1ccc(F)c(F)c1)n1ccnn1
InChIInChI=1S/C13H16F2N4/c1-18(2)7-5-13(19-8-6-16-17-19)10-3-4-11(14)12(15)9-10/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyCJRNYQHCKVAJLV-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.10
Rot. Bonds5

About 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine

3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine (PubChem CID 44540612) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine
PubChem CID44540612
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine
SMILESCN(C)CCC(c1ccc(F)c(F)c1)n1ccnn1
InChIInChI=1S/C13H16F2N4/c1-18(2)7-5-13(19-8-6-16-17-19)10-3-4-11(14)12(15)9-10/h3-4,6,8-9,13H,5,7H2,1-2H3
InChIKeyCJRNYQHCKVAJLV-UHFFFAOYSA-N
XLogP2.10
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine?
The IUPAC name of 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine (CID 44540612) is 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine?
The canonical SMILES for 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine is CN(C)CCC(c1ccc(F)c(F)c1)n1ccnn1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine?
The InChIKey is CJRNYQHCKVAJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-18(2)7-5-13(19-8-6-16-17-19)10-3-4-11(14)12(15)9-10/h3-4,6,8-9,13H,5,7H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine?
3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine has a molecular weight of 266.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine is sourced from PubChem (CID 44540612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).