3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine

C16H9F7N4O — CID 25215908

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine
SMILESNc1c(-c2ccc(OC(F)(F)F)cc2)nnn1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H9F7N4O/c17-11-7-9(15(18,19)20)3-6-12(11)27-14(24)13(25-26-27)8-1-4-10(5-2-8)28-16(21,22)23/h1-7H,24H2
InChIKeyLAYHRUYVNMGPET-UHFFFAOYSA-N
MW406.26 g/mol
LogP4.57
Rot. Bonds3

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine

3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine (PubChem CID 25215908) has the molecular formula C16H9F7N4O and a molecular weight of 406.26 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine
PubChem CID25215908
Molecular FormulaC16H9F7N4O
Molecular Weight406.26 g/mol
Exact Mass406.07
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine
SMILESNc1c(-c2ccc(OC(F)(F)F)cc2)nnn1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H9F7N4O/c17-11-7-9(15(18,19)20)3-6-12(11)27-14(24)13(25-26-27)8-1-4-10(5-2-8)28-16(21,22)23/h1-7H,24H2
InChIKeyLAYHRUYVNMGPET-UHFFFAOYSA-N
XLogP4.57
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-amine
CID 15998416
N-[4-[5-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]acetamide
CID 25215673
3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
CID 25154238
5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
CID 2053193
(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248862
5-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)triazole
CID 44816586
2,3,5-trifluoro-6-[4-(trifluoromethoxy)phenyl]pyridine
CID 118809583
3-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-amine
CID 82370185
2,6-bis[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine
CID 134618302
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3543365
2-chloro-1-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 118999105
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine (CID 25215908) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine is Nc1c(-c2ccc(OC(F)(F)F)cc2)nnn1-c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine?
The InChIKey is LAYHRUYVNMGPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7N4O/c17-11-7-9(15(18,19)20)3-6-12(11)27-14(24)13(25-26-27)8-1-4-10(5-2-8)28-16(21,22)23/h1-7H,24H2.
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine?
3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine has a molecular weight of 406.26 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazol-4-amine is sourced from PubChem (CID 25215908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).