N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine

C12H14F3NOS — CID 43686705

IUPACN-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine
SMILESFC(F)(F)COc1ccc(NC2CCSC2)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)8-17-11-3-1-9(2-4-11)16-10-5-6-18-7-10/h1-4,10,16H,5-8H2
InChIKeyUMQRYMSSHXUQNX-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.55
Rot. Bonds4

About N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine

N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine (PubChem CID 43686705) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine
PubChem CID43686705
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC NameN-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine
SMILESFC(F)(F)COc1ccc(NC2CCSC2)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)8-17-11-3-1-9(2-4-11)16-10-5-6-18-7-10/h1-4,10,16H,5-8H2
InChIKeyUMQRYMSSHXUQNX-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

N-cyclopropyl-4-(2,2,2-trifluoroethoxy)aniline
CID 103438948
N-cyclohexyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43686729
N-[4-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43192848
(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728
N-(4-phenoxyphenyl)thiolan-3-amine
CID 43192007
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine
CID 79957920
N-(4-ethoxyphenyl)thian-4-amine
CID 43394937
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277
N-[4-chloro-3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43132893
2-[4-(thian-4-ylamino)phenoxy]acetamide
CID 43711231
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
CID 55129445
4-(thian-3-ylamino)phenol
CID 62873090

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine?
The IUPAC name of N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine (CID 43686705) is N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine.
What is the SMILES notation for N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine?
The canonical SMILES for N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine is FC(F)(F)COc1ccc(NC2CCSC2)cc1.
What is the InChIKey of N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine?
The InChIKey is UMQRYMSSHXUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)8-17-11-3-1-9(2-4-11)16-10-5-6-18-7-10/h1-4,10,16H,5-8H2.
What are the key properties of N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine?
N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine has a molecular weight of 277.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine is sourced from PubChem (CID 43686705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).