N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine

C13H19F3N2OS — CID 62579002

IUPACN-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
SMILESCOCCNCCCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H19F3N2OS/c1-19-8-7-17-6-2-3-9-20-12-5-4-11(10-18-12)13(14,15)16/h4-5,10,17H,2-3,6-9H2,1H3
InChIKeyZFQCMXPENDWXTH-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.21
Rot. Bonds9

About N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine

N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine (PubChem CID 62579002) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
PubChem CID62579002
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC NameN-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
SMILESCOCCNCCCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H19F3N2OS/c1-19-8-7-17-6-2-3-9-20-12-5-4-11(10-18-12)13(14,15)16/h4-5,10,17H,2-3,6-9H2,1H3
InChIKeyZFQCMXPENDWXTH-UHFFFAOYSA-N
XLogP3.21
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine
CID 55091984
N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine
CID 62578799
N-(2-methoxyethyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 83038922
2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine
CID 55092132
cyclopropane;2-methoxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 169111641
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
CID 62578666
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]ethanol
CID 61075891
N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
CID 62576697
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]ethanesulfonamide
CID 56785090
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanehydrazide
CID 55212515
N-(3-methoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2988986

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine (CID 62579002) is N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine is COCCNCCCCSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine?
The InChIKey is ZFQCMXPENDWXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-19-8-7-17-6-2-3-9-20-12-5-4-11(10-18-12)13(14,15)16/h4-5,10,17H,2-3,6-9H2,1H3.
What are the key properties of N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine?
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine has a molecular weight of 308.37 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine is sourced from PubChem (CID 62579002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).