N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine

C13H16F3N5 — CID 62762257

IUPACN-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine
SMILESCc1ccc(-n2nnnc2CNC(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N5/c1-8(2)17-7-12-18-19-20-21(12)10-5-4-9(3)11(6-10)13(14,15)16/h4-6,8,17H,7H2,1-3H3
InChIKeyYXIDCOAOCLPIQB-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.49
Rot. Bonds4

About N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine

N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine (PubChem CID 62762257) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine
PubChem CID62762257
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC NameN-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine
SMILESCc1ccc(-n2nnnc2CNC(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N5/c1-8(2)17-7-12-18-19-20-21(12)10-5-4-9(3)11(6-10)13(14,15)16/h4-6,8,17H,7H2,1-3H3
InChIKeyYXIDCOAOCLPIQB-UHFFFAOYSA-N
XLogP2.49
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine (CID 62762257) is N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine is Cc1ccc(-n2nnnc2CNC(C)C)cc1C(F)(F)F.
What is the InChIKey of N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine?
The InChIKey is YXIDCOAOCLPIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-8(2)17-7-12-18-19-20-21(12)10-5-4-9(3)11(6-10)13(14,15)16/h4-6,8,17H,7H2,1-3H3.
What are the key properties of N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine?
N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine has a molecular weight of 299.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 62762257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).