N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide

C12H13ClF3NOS — CID 107036182

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NOS/c1-6(2)10(19)11(18)17-9-4-7(12(14,15)16)3-8(13)5-9/h3-6,10,19H,1-2H3,(H,17,18)
InChIKeyXMWMEYKWSJGGRP-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.25
Rot. Bonds3

About N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide (PubChem CID 107036182) has the molecular formula C12H13ClF3NOS and a molecular weight of 311.76 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
PubChem CID107036182
Molecular FormulaC12H13ClF3NOS
Molecular Weight311.76 g/mol
Exact Mass311.04
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NOS/c1-6(2)10(19)11(18)17-9-4-7(12(14,15)16)3-8(13)5-9/h3-6,10,19H,1-2H3,(H,17,18)
InChIKeyXMWMEYKWSJGGRP-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
N-tert-butyl-2-[3-chloro-5-(trifluoromethyl)anilino]propanamide
CID 116699575
4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116699614
5-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 116699763
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
2-[3-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutan-2-yl)acetamide
CID 116699479
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 28549157
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-sulfanylbenzamide
CID 107036187

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide (CID 107036182) is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide?
The InChIKey is XMWMEYKWSJGGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NOS/c1-6(2)10(19)11(18)17-9-4-7(12(14,15)16)3-8(13)5-9/h3-6,10,19H,1-2H3,(H,17,18).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide?
N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide has a molecular weight of 311.76 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107036182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).