3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one

C15H10ClF6NO2S — CID 59921704

IUPAC3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one
SMILESO=C(CN(Cc1ccc(Cl)s1)c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C15H10ClF6NO2S/c16-13-5-4-11(26-13)7-23(8-12(24)14(17,18)19)9-2-1-3-10(6-9)25-15(20,21)22/h1-6H,7-8H2
InChIKeyNJUGXSMMABGIGV-UHFFFAOYSA-N
MW417.76 g/mol
LogP5.44
Rot. Bonds6

About 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one

3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one (PubChem CID 59921704) has the molecular formula C15H10ClF6NO2S and a molecular weight of 417.76 g/mol. Its IUPAC name is 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one
PubChem CID59921704
Molecular FormulaC15H10ClF6NO2S
Molecular Weight417.76 g/mol
Exact Mass417.00
IUPAC Name3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one
SMILESO=C(CN(Cc1ccc(Cl)s1)c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C15H10ClF6NO2S/c16-13-5-4-11(26-13)7-23(8-12(24)14(17,18)19)9-2-1-3-10(6-9)25-15(20,21)22/h1-6H,7-8H2
InChIKeyNJUGXSMMABGIGV-UHFFFAOYSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.76
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38206399
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea
CID 21480066
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate
CID 155715727
tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
CID 19001931
N-[(5-chlorothiophen-2-yl)methyl]-2,2,3,3,3-pentafluoro-N-methylpropanamide
CID 114038099
2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 26517660
N-(ethoxymethyl)-2-methylsulfinyl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 54449322
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one (CID 59921704) is 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one is O=C(CN(Cc1ccc(Cl)s1)c1cccc(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one?
The InChIKey is NJUGXSMMABGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6NO2S/c16-13-5-4-11(26-13)7-23(8-12(24)14(17,18)19)9-2-1-3-10(6-9)25-15(20,21)22/h1-6H,7-8H2.
What are the key properties of 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one?
3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one has a molecular weight of 417.76 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 59921704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).