N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine

C16H23F2NOS — CID 79953641

IUPACN-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine
SMILESCC(NC1CSCC(C)(C)C1)c1ccccc1OC(F)F
InChIInChI=1S/C16H23F2NOS/c1-11(19-12-8-16(2,3)10-21-9-12)13-6-4-5-7-14(13)20-15(17)18/h4-7,11-12,15,19H,8-10H2,1-3H3
InChIKeyJMPCQAQMEVYQSX-UHFFFAOYSA-N
MW315.43 g/mol
LogP4.47
Rot. Bonds5

About N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine

N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine (PubChem CID 79953641) has the molecular formula C16H23F2NOS and a molecular weight of 315.43 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine
PubChem CID79953641
Molecular FormulaC16H23F2NOS
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine
SMILESCC(NC1CSCC(C)(C)C1)c1ccccc1OC(F)F
InChIInChI=1S/C16H23F2NOS/c1-11(19-12-8-16(2,3)10-21-9-12)13-6-4-5-7-14(13)20-15(17)18/h4-7,11-12,15,19H,8-10H2,1-3H3
InChIKeyJMPCQAQMEVYQSX-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
CID 55129593
N-[1-[2-(difluoromethoxy)phenyl]ethyl]cyclopent-3-en-1-amine
CID 113262690
N-[1-(2-methoxy-5-methylphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79955712
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3,5-dimethylcyclohexan-1-amine
CID 64751364
N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958305
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1-methylpiperidin-4-amine
CID 43373385
3-N-[1-[2-(difluoromethoxy)phenyl]ethyl]cyclopentane-1,3-diamine
CID 79461771
5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine
CID 79953352
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylcyclopentan-1-amine
CID 79860740
N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine
CID 79959026
N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958144
N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 81355183

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine (CID 79953641) is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine is CC(NC1CSCC(C)(C)C1)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine?
The InChIKey is JMPCQAQMEVYQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NOS/c1-11(19-12-8-16(2,3)10-21-9-12)13-6-4-5-7-14(13)20-15(17)18/h4-7,11-12,15,19H,8-10H2,1-3H3.
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine?
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine has a molecular weight of 315.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79953641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).