N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine

C14H17ClF3NS — CID 116699027

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17ClF3NS/c1-13(2)6-12(7-20-8-13)19-11-4-9(14(16,17)18)3-10(15)5-11/h3-5,12,19H,6-8H2,1-2H3
InChIKeyNTQHHFYLLRUIKL-UHFFFAOYSA-N
MW323.81 g/mol
LogP5.30
Rot. Bonds2

About N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine

N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine (PubChem CID 116699027) has the molecular formula C14H17ClF3NS and a molecular weight of 323.81 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
PubChem CID116699027
Molecular FormulaC14H17ClF3NS
Molecular Weight323.81 g/mol
Exact Mass323.07
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17ClF3NS/c1-13(2)6-12(7-20-8-13)19-11-4-9(14(16,17)18)3-10(15)5-11/h3-5,12,19H,6-8H2,1-2H3
InChIKeyNTQHHFYLLRUIKL-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.81
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067
N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
CID 116698868
N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine
CID 79958988
4-N-[3-chloro-5-(trifluoromethyl)phenyl]cyclohexane-1,4-diamine
CID 116699040
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine
CID 116698915
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537
N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 116700615
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
N-cyclopropyl-3,5-bis(trifluoromethyl)aniline
CID 86655697

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine (CID 116699027) is N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
The InChIKey is NTQHHFYLLRUIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NS/c1-13(2)6-12(7-20-8-13)19-11-4-9(14(16,17)18)3-10(15)5-11/h3-5,12,19H,6-8H2,1-2H3.
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine has a molecular weight of 323.81 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 116699027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).