3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile

C14H11ClF3N3OS — CID 47984132

IUPAC3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCC(Nc1snc(Cl)c1C#N)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H11ClF3N3OS/c1-8(20-13-11(6-19)12(15)21-23-13)9-2-4-10(5-3-9)22-7-14(16,17)18/h2-5,8,20H,7H2,1H3
InChIKeyPVVJGPRCVQWYMU-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.78
Rot. Bonds5

About 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 47984132) has the molecular formula C14H11ClF3N3OS and a molecular weight of 361.78 g/mol. Its IUPAC name is 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile
PubChem CID47984132
Molecular FormulaC14H11ClF3N3OS
Molecular Weight361.78 g/mol
Exact Mass361.03
IUPAC Name3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCC(Nc1snc(Cl)c1C#N)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H11ClF3N3OS/c1-8(20-13-11(6-19)12(15)21-23-13)9-2-4-10(5-3-9)22-7-14(16,17)18/h2-5,8,20H,7H2,1H3
InChIKeyPVVJGPRCVQWYMU-UHFFFAOYSA-N
XLogP4.78
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridin-4-amine
CID 133373348
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
6-fluoro-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridin-2-amine
CID 133274740
N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 47984115
N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine
CID 47984131
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile
CID 107304750
N-propan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 43425654
2-methyl-3-(methylamino)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119748726
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
4-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]benzonitrile
CID 82795079

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile (CID 47984132) is 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile is CC(Nc1snc(Cl)c1C#N)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is PVVJGPRCVQWYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3OS/c1-8(20-13-11(6-19)12(15)21-23-13)9-2-4-10(5-3-9)22-7-14(16,17)18/h2-5,8,20H,7H2,1H3.
What are the key properties of 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 361.78 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47984132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).