3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine

C12H12FN5O — CID 107051752

IUPAC3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCn1nnc(COc2ccc(F)cc2C#CCN)n1
InChIInChI=1S/C12H12FN5O/c1-18-16-12(15-17-18)8-19-11-5-4-10(13)7-9(11)3-2-6-14/h4-5,7H,6,8,14H2,1H3
InChIKeyNDUKKGMKUKJIEE-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.24
Rot. Bonds3

About 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 107051752) has the molecular formula C12H12FN5O and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID107051752
Molecular FormulaC12H12FN5O
Molecular Weight261.26 g/mol
Exact Mass261.10
IUPAC Name3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCn1nnc(COc2ccc(F)cc2C#CCN)n1
InChIInChI=1S/C12H12FN5O/c1-18-16-12(15-17-18)8-19-11-5-4-10(13)7-9(11)3-2-6-14/h4-5,7H,6,8,14H2,1H3
InChIKeyNDUKKGMKUKJIEE-UHFFFAOYSA-N
XLogP0.24
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol
CID 107051602
3-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493810
5-[(2-fluoro-3-methylphenoxy)methyl]-2-methyltetrazole
CID 107661914
3-[2-(3-ethoxypropoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 65181168
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 107885421
N-[[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 107696935
5-[(4-bromo-2-methylphenoxy)methyl]-2-methyltetrazole
CID 107043113
[3-fluoro-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107690642

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine (CID 107051752) is 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine is Cn1nnc(COc2ccc(F)cc2C#CCN)n1.
What is the InChIKey of 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is NDUKKGMKUKJIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O/c1-18-16-12(15-17-18)8-19-11-5-4-10(13)7-9(11)3-2-6-14/h4-5,7H,6,8,14H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 261.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 107051752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).