N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine

C13H12ClF3N4 — CID 107451623

IUPACN-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1ccc(-n2nncc2CNC2CC2)c(Cl)c1
InChIInChI=1S/C13H12ClF3N4/c14-11-5-8(13(15,16)17)1-4-12(11)21-10(7-19-20-21)6-18-9-2-3-9/h1,4-5,7,9,18H,2-3,6H2
InChIKeyLBWQVMIDZJHPJB-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.19
Rot. Bonds4

About N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine

N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107451623) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
PubChem CID107451623
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC NameN-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1ccc(-n2nncc2CNC2CC2)c(Cl)c1
InChIInChI=1S/C13H12ClF3N4/c14-11-5-8(13(15,16)17)1-4-12(11)21-10(7-19-20-21)6-18-9-2-3-9/h1,4-5,7,9,18H,2-3,6H2
InChIKeyLBWQVMIDZJHPJB-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-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 107451258
N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451270
N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451930
N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
CID 81145419
N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451798
2-[3-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
CID 43671539
N-[[3-(3-ethyl-1-methylpyrazol-4-yl)triazol-4-yl]methyl]cyclopropanamine
CID 107465468
N-[[1-(2,4-dichlorophenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 62737390
N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine
CID 81144575
N-[[5-(trifluoromethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]cyclopropanamine
CID 169490369
N-[[3-(1-propan-2-ylpyrazol-3-yl)triazol-4-yl]methyl]cyclopropanamine
CID 114250955
N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 134817377

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine (CID 107451623) is N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine is FC(F)(F)c1ccc(-n2nncc2CNC2CC2)c(Cl)c1.
What is the InChIKey of N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is LBWQVMIDZJHPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c14-11-5-8(13(15,16)17)1-4-12(11)21-10(7-19-20-21)6-18-9-2-3-9/h1,4-5,7,9,18H,2-3,6H2.
What are the key properties of N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
N-[[3-[2-chloro-4-(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-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107451623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).