(E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

C17H25FN4O — CID 146533573

IUPAC(E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCN1NC(c2ccc(OC/C(=C/F)CN)cc2)=NC1C(C)(C)C
InChIInChI=1S/C17H25FN4O/c1-17(2,3)16-20-15(21-22(16)4)13-5-7-14(8-6-13)23-11-12(9-18)10-19/h5-9,16H,10-11,19H2,1-4H3,(H,20,21)/b12-9+
InChIKeyGGMQVQOPVXPINC-FMIVXFBMSA-N
MW320.41 g/mol
LogP2.45
Rot. Bonds5

About (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

(E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146533573) has the molecular formula C17H25FN4O and a molecular weight of 320.41 g/mol. Its IUPAC name is (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146533573
Molecular FormulaC17H25FN4O
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name(E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCN1NC(c2ccc(OC/C(=C/F)CN)cc2)=NC1C(C)(C)C
InChIInChI=1S/C17H25FN4O/c1-17(2,3)16-20-15(21-22(16)4)13-5-7-14(8-6-13)23-11-12(9-18)10-19/h5-9,16H,10-11,19H2,1-4H3,(H,20,21)/b12-9+
InChIKeyGGMQVQOPVXPINC-FMIVXFBMSA-N
XLogP2.45
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(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)-3-fluoro-2-[[4-(1-methyltetrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 137473553
3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
CID 162309300
(E)-3-fluoro-2-[[4-(1,3-oxazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 150452876
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512013
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304
(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369058
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744
(Z)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 162369065

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146533573) is (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is CN1NC(c2ccc(OC/C(=C/F)CN)cc2)=NC1C(C)(C)C.
What is the InChIKey of (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is GGMQVQOPVXPINC-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H25FN4O/c1-17(2,3)16-20-15(21-22(16)4)13-5-7-14(8-6-13)23-11-12(9-18)10-19/h5-9,16H,10-11,19H2,1-4H3,(H,20,21)/b12-9+.
What are the key properties of (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 320.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(3-tert-butyl-2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146533573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).