(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine

C15H17F3N2OS — CID 97242264

IUPAC(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine
SMILESCC[C@H](NCc1ccc(OC(F)F)c(F)c1)c1ncc(C)s1
InChIInChI=1S/C15H17F3N2OS/c1-3-12(14-20-7-9(2)22-14)19-8-10-4-5-13(11(16)6-10)21-15(17)18/h4-7,12,15,19H,3,8H2,1-2H3/t12-/m0/s1
InChIKeyOOHGZGZROIIFDX-LBPRGKRZSA-N
MW330.38 g/mol
LogP4.43
Rot. Bonds7

About (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine

(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine (PubChem CID 97242264) has the molecular formula C15H17F3N2OS and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine
PubChem CID97242264
Molecular FormulaC15H17F3N2OS
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine
SMILESCC[C@H](NCc1ccc(OC(F)F)c(F)c1)c1ncc(C)s1
InChIInChI=1S/C15H17F3N2OS/c1-3-12(14-20-7-9(2)22-14)19-8-10-4-5-13(11(16)6-10)21-15(17)18/h4-7,12,15,19H,3,8H2,1-2H3/t12-/m0/s1
InChIKeyOOHGZGZROIIFDX-LBPRGKRZSA-N
XLogP4.43
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512250
(Z)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369023
1-[[2-(Difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 71868472
1-[1-(2-Fluoro-6-methoxyphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 71869934
N-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 177379302
1-[2-(2-Methoxyphenyl)-1,3-thiazol-5-YL]methanamine
CID 26722481
2-(4-Methoxyphenyl)-5-phenyl-1,3-thiazole
CID 11265635
5-(4-Methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 126537806
1-[2-(3-Methoxyphenyl)-1,3-thiazol-5-YL]methanamine
CID 26722483
(2,3-Difluoro-4-methoxybenzyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
CID 50971454
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 51634578
(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 97234662

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine (CID 97242264) is (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine is CC[C@H](NCc1ccc(OC(F)F)c(F)c1)c1ncc(C)s1.
What is the InChIKey of (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is OOHGZGZROIIFDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F3N2OS/c1-3-12(14-20-7-9(2)22-14)19-8-10-4-5-13(11(16)6-10)21-15(17)18/h4-7,12,15,19H,3,8H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine?
(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 330.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 97242264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).