2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane

C21H31ClF3NOS — CID 143467097

IUPAC2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane
SMILESCC1CC1.CCCSC.O=C(NCC1CCC1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3NO.C4H10S.C4H8/c14-11-6-9(13(15,16)17)4-5-10(11)12(19)18-7-8-2-1-3-8;1-3-4-5-2;1-4-2-3-4/h4-6,8H,1-3,7H2,(H,18,19);3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyJWEUAAUTRLJVAW-UHFFFAOYSA-N
MW438.00 g/mol
LogP7.06
Rot. Bonds5

About 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane

2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane (PubChem CID 143467097) has the molecular formula C21H31ClF3NOS and a molecular weight of 438.00 g/mol. Its IUPAC name is 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane.

Molecular Properties

Compound Name2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane
PubChem CID143467097
Molecular FormulaC21H31ClF3NOS
Molecular Weight438.00 g/mol
Exact Mass437.18
IUPAC Name2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane
SMILESCC1CC1.CCCSC.O=C(NCC1CCC1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3NO.C4H10S.C4H8/c14-11-6-9(13(15,16)17)4-5-10(11)12(19)18-7-8-2-1-3-8;1-3-4-5-2;1-4-2-3-4/h4-6,8H,1-3,7H2,(H,18,19);3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyJWEUAAUTRLJVAW-UHFFFAOYSA-N
XLogP7.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane?
The IUPAC name of 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane (CID 143467097) is 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane.
What is the SMILES notation for 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane?
The canonical SMILES for 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane is CC1CC1.CCCSC.O=C(NCC1CCC1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane?
The InChIKey is JWEUAAUTRLJVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO.C4H10S.C4H8/c14-11-6-9(13(15,16)17)4-5-10(11)12(19)18-7-8-2-1-3-8;1-3-4-5-2;1-4-2-3-4/h4-6,8H,1-3,7H2,(H,18,19);3-4H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane?
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane has a molecular weight of 438.00 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane is sourced from PubChem (CID 143467097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).