N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine

C15H23FN2O2S — CID 43648979

IUPACN-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCC(C)NCc1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-11(2)17-9-12-4-5-15(14(16)8-12)18(3)13-6-7-21(19,20)10-13/h4-5,8,11,13,17H,6-7,9-10H2,1-3H3
InChIKeyVKGMKMFEGDAUDG-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.95
Rot. Bonds5

About N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43648979) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID43648979
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC NameN-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCC(C)NCc1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-11(2)17-9-12-4-5-15(14(16)8-12)18(3)13-6-7-21(19,20)10-13/h4-5,8,11,13,17H,6-7,9-10H2,1-3H3
InChIKeyVKGMKMFEGDAUDG-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81147444
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648817
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
CID 62427604
N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
CID 64520411
[4-[cyclopentyl(methyl)amino]-3-fluorophenyl]methanol
CID 43267339
N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884919
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62282100
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
CID 107399971

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 43648979) is N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine is CC(C)NCc1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is VKGMKMFEGDAUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-11(2)17-9-12-4-5-15(14(16)8-12)18(3)13-6-7-21(19,20)10-13/h4-5,8,11,13,17H,6-7,9-10H2,1-3H3.
What are the key properties of N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 314.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43648979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).