(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine

C15H21F2NO3S — CID 97108387

IUPAC(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
SMILESC[C@H](NCC1CCS(=O)(=O)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3S/c1-11(13-3-2-4-14(9-13)21-15(16)17)18-10-12-5-7-22(19,20)8-6-12/h2-4,9,11-12,15,18H,5-8,10H2,1H3/t11-/m0/s1
InChIKeyRENWPOWJNKSIHY-NSHDSACASA-N
MW333.40 g/mol
LogP2.76
Rot. Bonds6

About (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine

(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine (PubChem CID 97108387) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
PubChem CID97108387
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
SMILESC[C@H](NCC1CCS(=O)(=O)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3S/c1-11(13-3-2-4-14(9-13)21-15(16)17)18-10-12-5-7-22(19,20)8-6-12/h2-4,9,11-12,15,18H,5-8,10H2,1H3/t11-/m0/s1
InChIKeyRENWPOWJNKSIHY-NSHDSACASA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 43677090
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 63688463
N-[2-(cyclopropylmethoxy)ethyl]-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 103782765
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]ethyl]cyclopropanecarboxamide
CID 115706371
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclopentanamine
CID 43200712
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
CID 97107956
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
(1R)-N-(cycloheptylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81375787
1-[3-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590715

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine (CID 97108387) is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine is C[C@H](NCC1CCS(=O)(=O)CC1)c1cccc(OC(F)F)c1.
What is the InChIKey of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
The InChIKey is RENWPOWJNKSIHY-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-11(13-3-2-4-14(9-13)21-15(16)17)18-10-12-5-7-22(19,20)8-6-12/h2-4,9,11-12,15,18H,5-8,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine has a molecular weight of 333.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine is sourced from PubChem (CID 97108387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).