N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine

C13H12ClF3N4 — CID 107451258

IUPACN-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(-n2nncc2CNC2CC2)ccc1Cl
InChIInChI=1S/C13H12ClF3N4/c14-12-4-3-9(5-11(12)13(15,16)17)21-10(7-19-20-21)6-18-8-1-2-8/h3-5,7-8,18H,1-2,6H2
InChIKeyGUSOOEGNOCKSGP-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.19
Rot. Bonds4

About N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine

N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107451258) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
PubChem CID107451258
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC NameN-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(-n2nncc2CNC2CC2)ccc1Cl
InChIInChI=1S/C13H12ClF3N4/c14-12-4-3-9(5-11(12)13(15,16)17)21-10(7-19-20-21)6-18-8-1-2-8/h3-5,7-8,18H,1-2,6H2
InChIKeyGUSOOEGNOCKSGP-UHFFFAOYSA-N
XLogP3.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 107451623
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66205668
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-propylpiperidin-4-amine
CID 60860788
N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451270
5-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazole
CID 174934350
N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451930
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 54982355
[3-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82195618
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-propylpyrrolidin-3-amine
CID 60860952
N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451798
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62737745

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine (CID 107451258) is N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine is FC(F)(F)c1cc(-n2nncc2CNC2CC2)ccc1Cl.
What is the InChIKey of N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is GUSOOEGNOCKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c14-12-4-3-9(5-11(12)13(15,16)17)21-10(7-19-20-21)6-18-8-1-2-8/h3-5,7-8,18H,1-2,6H2.
What are the key properties of N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 316.71 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107451258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).