1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol

C15H23F2NS — CID 170619298

IUPAC1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol
SMILESCC(C)(C)S.CNC(c1cc(F)cc(F)c1)C1CC1
InChIInChI=1S/C11H13F2N.C4H10S/c1-14-11(7-2-3-7)8-4-9(12)6-10(13)5-8;1-4(2,3)5/h4-7,11,14H,2-3H2,1H3;5H,1-3H3
InChIKeyPQWLAJCGRIMCCE-UHFFFAOYSA-N
MW287.42 g/mol
LogP4.35
Rot. Bonds3

About 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol

1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol (PubChem CID 170619298) has the molecular formula C15H23F2NS and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol
PubChem CID170619298
Molecular FormulaC15H23F2NS
Molecular Weight287.42 g/mol
Exact Mass287.15
IUPAC Name1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol
SMILESCC(C)(C)S.CNC(c1cc(F)cc(F)c1)C1CC1
InChIInChI=1S/C11H13F2N.C4H10S/c1-14-11(7-2-3-7)8-4-9(12)6-10(13)5-8;1-4(2,3)5/h4-7,11,14H,2-3H2,1H3;5H,1-3H3
InChIKeyPQWLAJCGRIMCCE-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 64986686
1-cyclobutyl-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79705578
N-[(S)-cyclopropyl-(3,5-difluorophenyl)methyl]-2-methylpropane-2-sulfinamide
CID 170449653
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 79703603
1-(3-bromo-5-fluorophenyl)-1-cyclohexyl-N-methylmethanamine
CID 66424249
1-(3-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 65424185
1-cyclopropyl-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877639
1-cyclopropyl-1-(3,4-difluorophenyl)-N-methylmethanamine
CID 43484588
[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]hydrazine
CID 105301886
1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113289751
1-(2,3-dihydro-1H-inden-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79703756
1-(3,5-dimethylphenyl)-1-(4-ethylcyclohexyl)-N-methylmethanamine
CID 65392502

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol?
The IUPAC name of 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol (CID 170619298) is 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol.
What is the SMILES notation for 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol?
The canonical SMILES for 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol is CC(C)(C)S.CNC(c1cc(F)cc(F)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol?
The InChIKey is PQWLAJCGRIMCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N.C4H10S/c1-14-11(7-2-3-7)8-4-9(12)6-10(13)5-8;1-4(2,3)5/h4-7,11,14H,2-3H2,1H3;5H,1-3H3.
What are the key properties of 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol?
1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol has a molecular weight of 287.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-(3,5-difluorophenyl)-N-methylmethanamine;2-methylpropane-2-thiol is sourced from PubChem (CID 170619298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).