5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile

C13H9F3N2OS — CID 172651046

IUPAC5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(N)cc2OCC(F)(F)F)s1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)7-19-11-5-8(18)1-3-10(11)12-4-2-9(6-17)20-12/h1-5H,7,18H2
InChIKeyWZDNRDWCZURUKC-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.81
Rot. Bonds3

About 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile

5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile (PubChem CID 172651046) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile
PubChem CID172651046
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(N)cc2OCC(F)(F)F)s1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)7-19-11-5-8(18)1-3-10(11)12-4-2-9(6-17)20-12/h1-5H,7,18H2
InChIKeyWZDNRDWCZURUKC-UHFFFAOYSA-N
XLogP3.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,7-diamino-4-(3-thienyl)-4H-chromene-3-carbonitrile
CID 2839508
2-Thiophenecarbothioamide, N-(4-cyano-3-(2-propenyloxy)phenyl)-3-methyl-
CID 3000943
2,7-diamino-4-(thiophen-2-yl)-4H-chromene-3-carbonitrile
CID 2835540
2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile
CID 2839487
3-Methoxy-4-[5-(trifluoromethyl)thiophen-2-yl]aniline
CID 20231434
2-(2-Methoxy-4-nitrophenyl)-5-trifluoromethylthiophene
CID 20231441
(3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
CID 88967874
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88967905
4-[(E)-2-[5-[(E)-2-(4-amino-2-phenylmethoxyphenyl)ethenyl]thiophen-2-yl]ethenyl]-2-methylidene-5-phenyl-5-(trifluoromethyl)furan-3-carbonitrile;butane;oxalonitrile
CID 144142829
7-Amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile
CID 123783518
4-(Thiophen-2-ylmethoxy)-3-(trifluoromethyl)aniline
CID 61389442
4-[(5-Ethylthiophen-2-yl)methoxy]-3-(trifluoromethyl)aniline
CID 61389455

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile (CID 172651046) is 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile is N#Cc1ccc(-c2ccc(N)cc2OCC(F)(F)F)s1.
What is the InChIKey of 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile?
The InChIKey is WZDNRDWCZURUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c14-13(15,16)7-19-11-5-8(18)1-3-10(11)12-4-2-9(6-17)20-12/h1-5H,7,18H2.
What are the key properties of 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile?
5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile has a molecular weight of 298.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 172651046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).