N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine

C16H23F2NOS — CID 79954483

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
SMILESCC(NC1CSCCC1(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H23F2NOS/c1-11(19-14-10-21-8-7-16(14,2)3)12-5-4-6-13(9-12)20-15(17)18/h4-6,9,11,14-15,19H,7-8,10H2,1-3H3
InChIKeyLKDGPIGEHOXVBZ-UHFFFAOYSA-N
MW315.43 g/mol
LogP4.47
Rot. Bonds5

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine (PubChem CID 79954483) has the molecular formula C16H23F2NOS and a molecular weight of 315.43 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
PubChem CID79954483
Molecular FormulaC16H23F2NOS
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
SMILESCC(NC1CSCCC1(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H23F2NOS/c1-11(19-14-10-21-8-7-16(14,2)3)12-5-4-6-13(9-12)20-15(17)18/h4-6,9,11,14-15,19H,7-8,10H2,1-3H3
InChIKeyLKDGPIGEHOXVBZ-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

4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
CID 79948866
4,4-dimethyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thian-3-amine
CID 79954836
N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclopentanamine
CID 43200712
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,4,4-trimethylcyclopentan-1-amine
CID 106661841
N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79952624
N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79951727
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 97108387
1-N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclohexane-1,3-diamine
CID 79458545
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylsulfanylcyclopentan-1-amine
CID 103786631
N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 43677090

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine (CID 79954483) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine is CC(NC1CSCCC1(C)C)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine?
The InChIKey is LKDGPIGEHOXVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NOS/c1-11(19-14-10-21-8-7-16(14,2)3)12-5-4-6-13(9-12)20-15(17)18/h4-6,9,11,14-15,19H,7-8,10H2,1-3H3.
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-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-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79954483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).