N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

C14H20F3NOS — CID 102975645

IUPACN-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCOC(C)(C)CCNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-13(2,19-3)8-9-18-11-6-4-5-7-12(11)20-10-14(15,16)17/h4-7,18H,8-10H2,1-3H3
InChIKeyZDZVROCXNZHFRF-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.57
Rot. Bonds7

About N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 102975645) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID102975645
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC NameN-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCOC(C)(C)CCNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-13(2,19-3)8-9-18-11-6-4-5-7-12(11)20-10-14(15,16)17/h4-7,18H,8-10H2,1-3H3
InChIKeyZDZVROCXNZHFRF-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691329
2-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975543
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43426079
N-(cyclopentylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433063
N-(piperidin-4-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79707998
2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
CID 103037176
N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 62656528
methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate
CID 43048401
N-(1,1-difluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102868476
N-[2-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
CID 106675317
[4-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]phenyl]methanol
CID 110006470

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 102975645) is N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is COC(C)(C)CCNc1ccccc1SCC(F)(F)F.
What is the InChIKey of N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is ZDZVROCXNZHFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-13(2,19-3)8-9-18-11-6-4-5-7-12(11)20-10-14(15,16)17/h4-7,18H,8-10H2,1-3H3.
What are the key properties of N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 307.38 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 102975645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).