(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine

C16H18F2N4O — CID 146512245

IUPAC(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(C2(F)CC2)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C16H18F2N4O/c1-22-14(20-15(21-22)16(18)6-7-16)12-2-4-13(5-3-12)23-10-11(8-17)9-19/h2-5,8H,6-7,9-10,19H2,1H3/b11-8+
InChIKeyQMDSKDKGRGMMGK-DHZHZOJOSA-N
MW320.34 g/mol
LogP2.63
Rot. Bonds6

About (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (PubChem CID 146512245) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
PubChem CID146512245
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(C2(F)CC2)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C16H18F2N4O/c1-22-14(20-15(21-22)16(18)6-7-16)12-2-4-13(5-3-12)23-10-11(8-17)9-19/h2-5,8H,6-7,9-10,19H2,1H3/b11-8+
InChIKeyQMDSKDKGRGMMGK-DHZHZOJOSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (CID 146512245) is (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is Cn1nc(C2(F)CC2)nc1-c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is QMDSKDKGRGMMGK-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-22-14(20-15(21-22)16(18)6-7-16)12-2-4-13(5-3-12)23-10-11(8-17)9-19/h2-5,8H,6-7,9-10,19H2,1H3/b11-8+.
What are the key properties of (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 320.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146512245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).