[2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone

C19H14F3NOS — CID 56964801

IUPAC[2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
SMILESCc1sc(N)c(C(=O)c2ccccc2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3NOS/c1-11-15(13-8-5-9-14(10-13)19(20,21)22)16(18(23)25-11)17(24)12-6-3-2-4-7-12/h2-10H,23H2,1H3
InChIKeyROAKXMPLHXUEKN-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.56
Rot. Bonds3

About [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone

[2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone (PubChem CID 56964801) has the molecular formula C19H14F3NOS and a molecular weight of 361.39 g/mol. Its IUPAC name is [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
PubChem CID56964801
Molecular FormulaC19H14F3NOS
Molecular Weight361.39 g/mol
Exact Mass361.07
IUPAC Name[2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
SMILESCc1sc(N)c(C(=O)c2ccccc2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3NOS/c1-11-15(13-8-5-9-14(10-13)19(20,21)22)16(18(23)25-11)17(24)12-6-3-2-4-7-12/h2-10H,23H2,1H3
InChIKeyROAKXMPLHXUEKN-UHFFFAOYSA-N
XLogP5.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

PD 81723
CID 122028
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(3-methylphenyl)methanone
CID 2454977
3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 686161
(2-Amino-5-ethylthiophen-3-yl)-phenylmethanone
CID 827127
(2-Amino-4,5-dimethylthiophen-3-yl)(phenyl)methanone
CID 615540
(2-Aminothiophen-3-yl)(phenyl)methanone
CID 644720
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methylphenyl)methanone
CID 754850
(2-Amino-4-(3-(trifluoromethyl)phenyl)thiophen-3-yl)(phenyl)methanone
CID 24873485
2-Amino-5-benzyl-4-methyl-3-thiophenecarboxamide
CID 722048
(2-Amino-5-phenyl-thiophen-3-yl)-phenyl-methanone
CID 28325476
6-Methyl-3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 4961650
(2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-p-tolyl-methanone
CID 860207

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
The IUPAC name of [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone (CID 56964801) is [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone.
What is the SMILES notation for [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
The canonical SMILES for [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone is Cc1sc(N)c(C(=O)c2ccccc2)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
The InChIKey is ROAKXMPLHXUEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NOS/c1-11-15(13-8-5-9-14(10-13)19(20,21)22)16(18(23)25-11)17(24)12-6-3-2-4-7-12/h2-10H,23H2,1H3.
What are the key properties of [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
[2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone has a molecular weight of 361.39 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone is sourced from PubChem (CID 56964801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).