3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline

C11H13BrFN5 — CID 71978004

IUPAC3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1cc(F)cc(Br)c1
InChIInChI=1S/C11H13BrFN5/c1-2-3-18-11(15-16-17-18)7-14-10-5-8(12)4-9(13)6-10/h4-6,14H,2-3,7H2,1H3
InChIKeyURNOUISMQGCJOL-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.60
Rot. Bonds5

About 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline

3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline (PubChem CID 71978004) has the molecular formula C11H13BrFN5 and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline
PubChem CID71978004
Molecular FormulaC11H13BrFN5
Molecular Weight314.16 g/mol
Exact Mass313.03
IUPAC Name3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1cc(F)cc(Br)c1
InChIInChI=1S/C11H13BrFN5/c1-2-3-18-11(15-16-17-18)7-14-10-5-8(12)4-9(13)6-10/h4-6,14H,2-3,7H2,1H3
InChIKeyURNOUISMQGCJOL-UHFFFAOYSA-N
XLogP2.60
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline (CID 71978004) is 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline is CCCn1nnnc1CNc1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The InChIKey is URNOUISMQGCJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN5/c1-2-3-18-11(15-16-17-18)7-14-10-5-8(12)4-9(13)6-10/h4-6,14H,2-3,7H2,1H3.
What are the key properties of 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline has a molecular weight of 314.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 71978004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).