(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride

C11H13ClFN5O — CID 157082066

IUPAC(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-n2ncnn2)cc1
InChIInChI=1S/C11H12FN5O.ClH/c12-5-9(6-13)7-18-11-3-1-10(2-4-11)17-15-8-14-16-17;/h1-5,8H,6-7,13H2;1H/b9-5+;
InChIKeyMLWXPCAFFPJREN-SZKNIZGXSA-N
MW285.71 g/mol
LogP1.27
Rot. Bonds5

About (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride

(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 157082066) has the molecular formula C11H13ClFN5O and a molecular weight of 285.71 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID157082066
Molecular FormulaC11H13ClFN5O
Molecular Weight285.71 g/mol
Exact Mass285.08
IUPAC Name(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-n2ncnn2)cc1
InChIInChI=1S/C11H12FN5O.ClH/c12-5-9(6-13)7-18-11-3-1-10(2-4-11)17-15-8-14-16-17;/h1-5,8H,6-7,13H2;1H/b9-5+;
InChIKeyMLWXPCAFFPJREN-SZKNIZGXSA-N
XLogP1.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
CID 162309300
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744
3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
(E)-3-fluoro-2-[[4-(1-methyltetrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 137473553
(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride
CID 159110918
(E)-3-fluoro-2-[[4-(1,3-oxazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 150452876
(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
CID 134377206
[4-(tetrazol-2-yl)phenyl]methanamine
CID 152729585
(E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314655
(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162324885
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride (CID 157082066) is (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride is Cl.NC/C(=C\F)COc1ccc(-n2ncnn2)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is MLWXPCAFFPJREN-SZKNIZGXSA-N. The full InChI is InChI=1S/C11H12FN5O.ClH/c12-5-9(6-13)7-18-11-3-1-10(2-4-11)17-15-8-14-16-17;/h1-5,8H,6-7,13H2;1H/b9-5+;.
What are the key properties of (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride?
(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 285.71 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 157082066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).