1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one

C14H19F3N2OS — CID 103505948

IUPAC1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C14H19F3N2OS/c1-2-9(20)12-11(18)10(8-4-5-8)13(21-12)19-7-3-6-14(15,16)17/h8,19H,2-7,18H2,1H3
InChIKeyQEFLIEUQWZEQOK-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.55
Rot. Bonds7

About 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one

1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one (PubChem CID 103505948) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
PubChem CID103505948
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C14H19F3N2OS/c1-2-9(20)12-11(18)10(8-4-5-8)13(21-12)19-7-3-6-14(15,16)17/h8,19H,2-7,18H2,1H3
InChIKeyQEFLIEUQWZEQOK-UHFFFAOYSA-N
XLogP4.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one with MolForge

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Related Compounds

3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505983
1-[3-amino-4-cyclopropyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]ethanone
CID 103526353
1-[3-amino-4-cyclopropyl-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423349
4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
CID 103506050
[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103420087
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
1-[3-amino-5-(cyclopentylamino)-4-cyclopropylthiophen-2-yl]propan-1-one
CID 103423911
1-[3-amino-5-(cyclobutylamino)-4-cyclopropylthiophen-2-yl]propan-1-one
CID 103525907
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
[3-amino-4-cyclopropyl-5-(2,2,2-trifluoroethylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103425805
methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103426194
3-amino-4-cyclopropyl-N-ethyl-5-(propylamino)thiophene-2-carboxamide
CID 103423180

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one (CID 103505948) is 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCCCC(F)(F)F)c(C2CC2)c1N.
What is the InChIKey of 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
The InChIKey is QEFLIEUQWZEQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-2-9(20)12-11(18)10(8-4-5-8)13(21-12)19-7-3-6-14(15,16)17/h8,19H,2-7,18H2,1H3.
What are the key properties of 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one has a molecular weight of 320.38 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103505948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).