N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine

C14H20FNO2S — CID 81039643

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CCCS2(=O)=O)cc1F
InChIInChI=1S/C14H20FNO2S/c1-10-5-6-12(8-14(10)15)11(2)16-9-13-4-3-7-19(13,17)18/h5-6,8,11,13,16H,3-4,7,9H2,1-2H3
InChIKeyMPHSMJHZWAUGNM-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.36
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine

N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine (PubChem CID 81039643) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
PubChem CID81039643
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CCCS2(=O)=O)cc1F
InChIInChI=1S/C14H20FNO2S/c1-10-5-6-12(8-14(10)15)11(2)16-9-13-4-3-7-19(13,17)18/h5-6,8,11,13,16H,3-4,7,9H2,1-2H3
InChIKeyMPHSMJHZWAUGNM-UHFFFAOYSA-N
XLogP2.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043492
4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
CID 81038413
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043346
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 81038590
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
CID 97103592
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 116521577
(1S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylmethanamine
CID 129433473
1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103583
(1R)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-fluorophenyl)propan-1-amine
CID 99717553
N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 75471431
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-(5-ethylfuran-2-yl)ethanamine
CID 97103611

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine (CID 81039643) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine is Cc1ccc(C(C)NCC2CCCS2(=O)=O)cc1F.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
The InChIKey is MPHSMJHZWAUGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-10-5-6-12(8-14(10)15)11(2)16-9-13-4-3-7-19(13,17)18/h5-6,8,11,13,16H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine has a molecular weight of 285.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine is sourced from PubChem (CID 81039643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).