N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine

C14H20ClF3N2S — CID 63515474

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine
SMILESCCCCCCNCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H20ClF3N2S/c1-2-3-4-5-6-19-7-8-21-13-12(15)9-11(10-20-13)14(16,17)18/h9-10,19H,2-8H2,1H3
InChIKeyBZOUUERBMUCIMQ-UHFFFAOYSA-N
MW340.84 g/mol
LogP5.02
Rot. Bonds9

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine (PubChem CID 63515474) has the molecular formula C14H20ClF3N2S and a molecular weight of 340.84 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine
PubChem CID63515474
Molecular FormulaC14H20ClF3N2S
Molecular Weight340.84 g/mol
Exact Mass340.10
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine
SMILESCCCCCCNCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H20ClF3N2S/c1-2-3-4-5-6-19-7-8-21-13-12(15)9-11(10-20-13)14(16,17)18/h9-10,19H,2-8H2,1H3
InChIKeyBZOUUERBMUCIMQ-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.84
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-propylbutan-1-amine
CID 62578664
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-ethoxypropan-1-amine
CID 62578478
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
CID 62578666
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
CID 62578481
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
2-butyl-3-chloro-5-(trifluoromethyl)pyridine
CID 68842183
3-chloro-N-octan-2-yl-5-(trifluoromethyl)pyridin-2-amine
CID 63540407
3-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744944
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744942

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine (CID 63515474) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine is CCCCCCNCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine?
The InChIKey is BZOUUERBMUCIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N2S/c1-2-3-4-5-6-19-7-8-21-13-12(15)9-11(10-20-13)14(16,17)18/h9-10,19H,2-8H2,1H3.
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine has a molecular weight of 340.84 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine is sourced from PubChem (CID 63515474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).