(Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine

C16H19F3N4O — CID 162369078

IUPAC(Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCC(C)n1nc(C(F)F)nc1-c1ccc(OC/C(=C\F)CN)cc1
InChIInChI=1S/C16H19F3N4O/c1-10(2)23-16(21-15(22-23)14(18)19)12-3-5-13(6-4-12)24-9-11(7-17)8-20/h3-7,10,14H,8-9,20H2,1-2H3/b11-7-
InChIKeyXKSJWCVBPUDCGR-XFFZJAGNSA-N
MW340.35 g/mol
LogP3.65
Rot. Bonds7

About (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine

(Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 162369078) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID162369078
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCC(C)n1nc(C(F)F)nc1-c1ccc(OC/C(=C\F)CN)cc1
InChIInChI=1S/C16H19F3N4O/c1-10(2)23-16(21-15(22-23)14(18)19)12-3-5-13(6-4-12)24-9-11(7-17)8-20/h3-7,10,14H,8-9,20H2,1-2H3/b11-7-
InChIKeyXKSJWCVBPUDCGR-XFFZJAGNSA-N
XLogP3.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146511993
(E)-3-fluoro-2-[[4-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146511997
(E)-2-[[4-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512002
(E)-2-[[4-[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512009
(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512011
(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
(E)-3-fluoro-2-[[4-[1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512046
(E)-2-[[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-fluorophenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512047
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512048
(E)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512055
(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512058

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 162369078) is (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is CC(C)n1nc(C(F)F)nc1-c1ccc(OC/C(=C\F)CN)cc1.
What is the InChIKey of (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is XKSJWCVBPUDCGR-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-10(2)23-16(21-15(22-23)14(18)19)12-3-5-13(6-4-12)24-9-11(7-17)8-20/h3-7,10,14H,8-9,20H2,1-2H3/b11-7-.
What are the key properties of (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 340.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 162369078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).