N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine

C12H13ClF3NS — CID 55129445

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
SMILESFC(F)(F)c1cc(NC2CCCSC2)ccc1Cl
InChIInChI=1S/C12H13ClF3NS/c13-11-4-3-8(6-10(11)12(14,15)16)17-9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyGLVTVULVOTWVPS-UHFFFAOYSA-N
MW295.76 g/mol
LogP4.67
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine (PubChem CID 55129445) has the molecular formula C12H13ClF3NS and a molecular weight of 295.76 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
PubChem CID55129445
Molecular FormulaC12H13ClF3NS
Molecular Weight295.76 g/mol
Exact Mass295.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
SMILESFC(F)(F)c1cc(NC2CCCSC2)ccc1Cl
InChIInChI=1S/C12H13ClF3NS/c13-11-4-3-8(6-10(11)12(14,15)16)17-9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyGLVTVULVOTWVPS-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43132893
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067
4-chloro-N-(4-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423296
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
CID 97358764
4-chloro-N-(3,4-dimethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64731814
N-(2,3-dihydro-1H-inden-5-yl)thian-3-amine
CID 62871773
4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423523
N-(3,5-difluorophenyl)thian-3-amine
CID 62871053
4-(thian-3-ylamino)phenol
CID 62873090
N-[4-chloro-3-(trifluoromethyl)phenyl]thiolane-3-carboxamide
CID 110863729
2-[4-chloro-3-(trifluoromethyl)anilino]cycloheptan-1-ol
CID 60900430

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine (CID 55129445) is N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine is FC(F)(F)c1cc(NC2CCCSC2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine?
The InChIKey is GLVTVULVOTWVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NS/c13-11-4-3-8(6-10(11)12(14,15)16)17-9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7H2.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine has a molecular weight of 295.76 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine is sourced from PubChem (CID 55129445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).