1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine

C14H21FN2O3S — CID 63593147

IUPAC1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NCC2CCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-2-4-20-14-7-13(12(16)6-11(14)15)17-8-10-3-5-21(18,19)9-10/h6-7,10,17H,2-5,8-9,16H2,1H3
InChIKeyYPMDZOOOZPFIOH-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.04
Rot. Bonds6

About 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine

1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine (PubChem CID 63593147) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
PubChem CID63593147
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NCC2CCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-2-4-20-14-7-13(12(16)6-11(14)15)17-8-10-3-5-21(18,19)9-10/h6-7,10,17H,2-5,8-9,16H2,1H3
InChIKeyYPMDZOOOZPFIOH-UHFFFAOYSA-N
XLogP2.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63923493
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
1-N-(3-ethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 64748812
4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
CID 83005171
4-fluoro-1-N-(2-methylcyclopentyl)-5-propoxybenzene-1,2-diamine
CID 63592295
3-(2-amino-4-fluoro-5-propoxyanilino)-2-hydroxypropanamide
CID 106166701
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
CID 103062409
1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 64740895
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine (CID 63593147) is 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine is CCCOc1cc(NCC2CCS(=O)(=O)C2)c(N)cc1F.
What is the InChIKey of 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine?
The InChIKey is YPMDZOOOZPFIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-2-4-20-14-7-13(12(16)6-11(14)15)17-8-10-3-5-21(18,19)9-10/h6-7,10,17H,2-5,8-9,16H2,1H3.
What are the key properties of 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine?
1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine has a molecular weight of 316.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 63593147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).