5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine

C19H21ClF3NS — CID 67041139

IUPAC5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine
SMILESCC(C)(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NS/c1-18(2,24)10-4-5-13-8-9-16(12-17(13)20)25-15-7-3-6-14(11-15)19(21,22)23/h3,6-9,11-12H,4-5,10,24H2,1-2H3
InChIKeyMKBRHTDXVHSAJO-UHFFFAOYSA-N
MW387.90 g/mol
LogP6.57
Rot. Bonds6

About 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine

5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine (PubChem CID 67041139) has the molecular formula C19H21ClF3NS and a molecular weight of 387.90 g/mol. Its IUPAC name is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine.

Molecular Properties

Compound Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine
PubChem CID67041139
Molecular FormulaC19H21ClF3NS
Molecular Weight387.90 g/mol
Exact Mass387.10
IUPAC Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine
SMILESCC(C)(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NS/c1-18(2,24)10-4-5-13-8-9-16(12-17(13)20)25-15-7-3-6-14(11-15)19(21,22)23/h3,6-9,11-12H,4-5,10,24H2,1-2H3
InChIKeyMKBRHTDXVHSAJO-UHFFFAOYSA-N
XLogP6.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.90
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine?
The IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine (CID 67041139) is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine.
What is the SMILES notation for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine?
The canonical SMILES for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine is CC(C)(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine?
The InChIKey is MKBRHTDXVHSAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NS/c1-18(2,24)10-4-5-13-8-9-16(12-17(13)20)25-15-7-3-6-14(11-15)19(21,22)23/h3,6-9,11-12H,4-5,10,24H2,1-2H3.
What are the key properties of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine?
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine has a molecular weight of 387.90 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine is sourced from PubChem (CID 67041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).