(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine

C14H16FN3O — CID 146512238

IUPAC(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCc1cn[nH]c1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C14H16FN3O/c1-10-8-17-18-14(10)12-2-4-13(5-3-12)19-9-11(6-15)7-16/h2-6,8H,7,9,16H2,1H3,(H,17,18)/b11-6+
InChIKeyBMSQZLCPIRNKLF-IZZDOVSWSA-N
MW261.30 g/mol
LogP2.58
Rot. Bonds5

About (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 146512238) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID146512238
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCc1cn[nH]c1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C14H16FN3O/c1-10-8-17-18-14(10)12-2-4-13(5-3-12)19-9-11(6-15)7-16/h2-6,8H,7,9,16H2,1H3,(H,17,18)/b11-6+
InChIKeyBMSQZLCPIRNKLF-IZZDOVSWSA-N
XLogP2.58
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine (CID 146512238) is (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine is Cc1cn[nH]c1-c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is BMSQZLCPIRNKLF-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-10-8-17-18-14(10)12-2-4-13(5-3-12)19-9-11(6-15)7-16/h2-6,8H,7,9,16H2,1H3,(H,17,18)/b11-6+.
What are the key properties of (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 261.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146512238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).