6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine

C12H16ClF3N2S — CID 114128759

IUPAC6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCSCCCCCNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C12H16ClF3N2S/c1-19-6-4-2-3-5-17-11-8-9(12(14,15)16)7-10(13)18-11/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyBXWOSSDNJFODGP-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.70
Rot. Bonds7

About 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine

6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 114128759) has the molecular formula C12H16ClF3N2S and a molecular weight of 312.79 g/mol. Its IUPAC name is 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID114128759
Molecular FormulaC12H16ClF3N2S
Molecular Weight312.79 g/mol
Exact Mass312.07
IUPAC Name6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCSCCCCCNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C12H16ClF3N2S/c1-19-6-4-2-3-5-17-11-8-9(12(14,15)16)7-10(13)18-11/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyBXWOSSDNJFODGP-UHFFFAOYSA-N
XLogP4.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[4-(2-methoxyethoxy)butyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716177
6-chloro-N-pent-4-ynyl-4-(trifluoromethyl)pyridin-2-amine
CID 106223110
6-chloro-N-(3-methylbutyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715447
N-but-3-enyl-6-chloro-4-(trifluoromethyl)pyridin-2-amine
CID 106196196
6-chloro-N-(2-methylbutan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715359
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
6-chloro-N-[2-(2-methylphenyl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716041
6-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716067
6-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106421504
6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102716198
4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565870
N-hexyl-6-hydrazinyl-4-(trifluoromethyl)pyridin-2-amine
CID 102720771

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine (CID 114128759) is 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine is CSCCCCCNc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BXWOSSDNJFODGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2S/c1-19-6-4-2-3-5-17-11-8-9(12(14,15)16)7-10(13)18-11/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine?
6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 312.79 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 114128759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).