N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine

C14H17ClF3NS — CID 79955067

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17ClF3NS/c1-13(2)6-10(7-20-8-13)19-9-3-4-12(15)11(5-9)14(16,17)18/h3-5,10,19H,6-8H2,1-2H3
InChIKeyADTFJKVQJOXZDS-UHFFFAOYSA-N
MW323.81 g/mol
LogP5.30
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine (PubChem CID 79955067) has the molecular formula C14H17ClF3NS and a molecular weight of 323.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
PubChem CID79955067
Molecular FormulaC14H17ClF3NS
Molecular Weight323.81 g/mol
Exact Mass323.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17ClF3NS/c1-13(2)6-10(7-20-8-13)19-9-3-4-12(15)11(5-9)14(16,17)18/h3-5,10,19H,6-8H2,1-2H3
InChIKeyADTFJKVQJOXZDS-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]thiolan-3-amine
CID 43132893
N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 116699027
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
CID 55129445
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
4-chloro-N-(4-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423296
N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81303206
4-chloro-N-(3,4-dimethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64731814
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423523
N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine
CID 79958988

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine (CID 79955067) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(Nc2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
The InChIKey is ADTFJKVQJOXZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NS/c1-13(2)6-10(7-20-8-13)19-9-3-4-12(15)11(5-9)14(16,17)18/h3-5,10,19H,6-8H2,1-2H3.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine?
N-[4-chloro-3-(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-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79955067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).