N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine

C15H21F2NO2S — CID 80596452

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCCS2)cc1OC(F)F
InChIInChI=1S/C15H21F2NO2S/c1-19-13-6-5-11(8-14(13)20-15(16)17)9-18-10-12-4-2-3-7-21-12/h5-6,8,12,15,18H,2-4,7,9-10H2,1H3
InChIKeyUSHPMLQTNCRNPL-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.67
Rot. Bonds7

About N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine (PubChem CID 80596452) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
PubChem CID80596452
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCCS2)cc1OC(F)F
InChIInChI=1S/C15H21F2NO2S/c1-19-13-6-5-11(8-14(13)20-15(16)17)9-18-10-12-4-2-3-7-21-12/h5-6,8,12,15,18H,2-4,7,9-10H2,1H3
InChIKeyUSHPMLQTNCRNPL-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
CID 80595195
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-(thiophen-3-ylmethyl)methanamine
CID 60760352
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-ethylbutan-1-amine
CID 115581156
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-(cyclopentylmethyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 86869175
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(difluoromethoxy)-4-methoxyphenyl]methanamine
CID 78870383
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 63226297
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 103735580
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methylcyclohexan-1-amine
CID 43317436

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine (CID 80596452) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine is COc1ccc(CNCC2CCCCS2)cc1OC(F)F.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine?
The InChIKey is USHPMLQTNCRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-19-13-6-5-11(8-14(13)20-15(16)17)9-18-10-12-4-2-3-7-21-12/h5-6,8,12,15,18H,2-4,7,9-10H2,1H3.
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine has a molecular weight of 317.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80596452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).