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

C16H17F3N4O — CID 162369082

IUPAC(Z)-3-fluoro-2-[[3-fluoro-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)cc1F
InChIInChI=1S/C16H17F3N4O/c1-23-14(21-15(22-23)16(19)4-5-16)12-3-2-11(6-13(12)18)24-9-10(7-17)8-20/h2-3,6-7H,4-5,8-9,20H2,1H3/b10-7-
InChIKeyKCMFVKDSHXFUKQ-YFHOEESVSA-N
MW338.33 g/mol
LogP2.77
Rot. Bonds6

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

(Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (PubChem CID 162369082) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
PubChem CID162369082
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name(Z)-3-fluoro-2-[[3-fluoro-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)cc1F
InChIInChI=1S/C16H17F3N4O/c1-23-14(21-15(22-23)16(19)4-5-16)12-3-2-11(6-13(12)18)24-9-10(7-17)8-20/h2-3,6-7H,4-5,8-9,20H2,1H3/b10-7-
InChIKeyKCMFVKDSHXFUKQ-YFHOEESVSA-N
XLogP2.77
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
CID 24941247
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
3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 146512006
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (CID 162369082) is (Z)-3-fluoro-2-[[3-fluoro-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 (Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-2-[[3-fluoro-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)cc1F.
What is the InChIKey of (Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is KCMFVKDSHXFUKQ-YFHOEESVSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-23-14(21-15(22-23)16(19)4-5-16)12-3-2-11(6-13(12)18)24-9-10(7-17)8-20/h2-3,6-7H,4-5,8-9,20H2,1H3/b10-7-.
What are the key properties of (Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
(Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 338.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-2-[[3-fluoro-4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 162369082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).