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

C14H14F2N2OS — CID 103525840

IUPAC1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2ccc(F)cc2F)cc1N
InChIInChI=1S/C14H14F2N2OS/c1-2-12(19)14-11(17)6-13(20-14)18-7-8-3-4-9(15)5-10(8)16/h3-6,18H,2,7,17H2,1H3
InChIKeyJRXOZMMHPNXUGE-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.81
Rot. Bonds5

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

1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one (PubChem CID 103525840) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one
PubChem CID103525840
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC Name1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2ccc(F)cc2F)cc1N
InChIInChI=1S/C14H14F2N2OS/c1-2-12(19)14-11(17)6-13(20-14)18-7-8-3-4-9(15)5-10(8)16/h3-6,18H,2,7,17H2,1H3
InChIKeyJRXOZMMHPNXUGE-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-[(2,4-difluorophenyl)methylamino]thiophene-2-carbonitrile
CID 103525851
1-[3-amino-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423434
1-[3-amino-5-(cyclopropylmethylamino)thiophen-2-yl]propan-1-one
CID 103424660
N-[3-[(2,4-difluorophenyl)methylamino]phenyl]propanamide
CID 28661893
3-amino-5-[(2,4-difluorophenyl)methylamino]-4-methoxythiophene-2-carboxamide
CID 103525854
4-amino-3-[(2,4-difluorophenyl)methylamino]benzamide
CID 63356572
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
ethyl 3-amino-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425003
N-(2-amino-2-methylpropyl)-2-(2,4-difluorophenyl)acetamide;hydrochloride
CID 119629495
5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine
CID 103553011
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80739312
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one (CID 103525840) is 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCc2ccc(F)cc2F)cc1N.
What is the InChIKey of 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one?
The InChIKey is JRXOZMMHPNXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2OS/c1-2-12(19)14-11(17)6-13(20-14)18-7-8-3-4-9(15)5-10(8)16/h3-6,18H,2,7,17H2,1H3.
What are the key properties of 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one?
1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one has a molecular weight of 296.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103525840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).