2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline

C12H12F5NS — CID 80612576

IUPAC2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline
SMILESFc1c(F)c(F)c(NCC2CCCCS2)c(F)c1F
InChIInChI=1S/C12H12F5NS/c13-7-8(14)10(16)12(11(17)9(7)15)18-5-6-3-1-2-4-19-6/h6,18H,1-5H2
InChIKeySBVZIMLEPPJDRP-UHFFFAOYSA-N
MW297.29 g/mol
LogP4.08
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline

2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline (PubChem CID 80612576) has the molecular formula C12H12F5NS and a molecular weight of 297.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline
PubChem CID80612576
Molecular FormulaC12H12F5NS
Molecular Weight297.29 g/mol
Exact Mass297.06
IUPAC Name2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline
SMILESFc1c(F)c(F)c(NCC2CCCCS2)c(F)c1F
InChIInChI=1S/C12H12F5NS/c13-7-8(14)10(16)12(11(17)9(7)15)18-5-6-3-1-2-4-19-6/h6,18H,1-5H2
InChIKeySBVZIMLEPPJDRP-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 106890621
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
N-(thian-2-ylmethyl)naphthalen-2-amine
CID 80612886
N-[(2-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 64929068
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595124
2-N-(thian-2-ylmethyl)pyrimidine-2,5-diamine
CID 80595463
N-(thian-2-ylmethyl)cyclobutanamine
CID 80599941
5-methyl-N-(thian-2-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 80612269
4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595006
5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80613001
5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 80612586

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline (CID 80612576) is 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline is Fc1c(F)c(F)c(NCC2CCCCS2)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline?
The InChIKey is SBVZIMLEPPJDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NS/c13-7-8(14)10(16)12(11(17)9(7)15)18-5-6-3-1-2-4-19-6/h6,18H,1-5H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline?
2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline has a molecular weight of 297.29 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline is sourced from PubChem (CID 80612576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).