N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine

C14H19F2NO2S — CID 103701509

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine
SMILESCCOc1cc(CNC2CCSC2)ccc1OC(F)F
InChIInChI=1S/C14H19F2NO2S/c1-2-18-13-7-10(3-4-12(13)19-14(15)16)8-17-11-5-6-20-9-11/h3-4,7,11,14,17H,2,5-6,8-9H2,1H3
InChIKeyBGZLRCOXYWYQQR-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.28
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine (PubChem CID 103701509) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine
PubChem CID103701509
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine
SMILESCCOc1cc(CNC2CCSC2)ccc1OC(F)F
InChIInChI=1S/C14H19F2NO2S/c1-2-18-13-7-10(3-4-12(13)19-14(15)16)8-17-11-5-6-20-9-11/h3-4,7,11,14,17H,2,5-6,8-9H2,1H3
InChIKeyBGZLRCOXYWYQQR-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxan-3-amine
CID 63359991
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
1-cyclopropyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanol
CID 63294117
N-cyclopentyloxy-1-[4-(difluoromethoxy)-3-ethoxyphenyl]methanamine
CID 83231491
2-cyclobutyl-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]ethanamine
CID 115690084
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylcyclopropan-1-amine
CID 115635143
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594079
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine
CID 115676105
N-[(4-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 103701618
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine (CID 103701509) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine is CCOc1cc(CNC2CCSC2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine?
The InChIKey is BGZLRCOXYWYQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-2-18-13-7-10(3-4-12(13)19-14(15)16)8-17-11-5-6-20-9-11/h3-4,7,11,14,17H,2,5-6,8-9H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine has a molecular weight of 303.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine is sourced from PubChem (CID 103701509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).