N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline

C12H14F3NOS — CID 107131177

IUPACN-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCSC2)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)17-11-3-1-10(2-4-11)16-7-9-5-6-18-8-9/h1-4,9,16H,5-8H2
InChIKeyCGQIVXCYIULRIL-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.75
Rot. Bonds4

About N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline

N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 107131177) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID107131177
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC NameN-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCSC2)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)17-11-3-1-10(2-4-11)16-7-9-5-6-18-8-9/h1-4,9,16H,5-8H2
InChIKeyCGQIVXCYIULRIL-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107294910
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277
2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile
CID 107131639
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
N-ethyl-4-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107131760
N-(thiolan-3-ylmethyl)pyrimidin-5-amine
CID 107588267
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911

Frequently Asked Questions

What is the IUPAC name of N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline (CID 107131177) is N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCC2CCSC2)cc1.
What is the InChIKey of N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is CGQIVXCYIULRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)17-11-3-1-10(2-4-11)16-7-9-5-6-18-8-9/h1-4,9,16H,5-8H2.
What are the key properties of N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 277.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107131177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).