3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide

C19H19ClF3NOS — CID 10150798

IUPAC3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccccc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19ClF3NOS/c1-18(2,12-20)17(25)24-15-8-3-4-9-16(15)26-11-13-6-5-7-14(10-13)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyNHDKXNRTJJNODL-UHFFFAOYSA-N
MW401.88 g/mol
LogP6.20
Rot. Bonds6

About 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide

3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide (PubChem CID 10150798) has the molecular formula C19H19ClF3NOS and a molecular weight of 401.88 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide
PubChem CID10150798
Molecular FormulaC19H19ClF3NOS
Molecular Weight401.88 g/mol
Exact Mass401.08
IUPAC Name3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccccc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19ClF3NOS/c1-18(2,12-20)17(25)24-15-8-3-4-9-16(15)26-11-13-6-5-7-14(10-13)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyNHDKXNRTJJNODL-UHFFFAOYSA-N
XLogP6.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.88
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10194176
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CID 88838454
N-[2-(ethylaminomethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
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3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 71513735
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
N-[2-(ethylaminomethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
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CID 669889
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79142990
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
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2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119187474
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
N-(2-ethylphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 20908721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide (CID 10150798) is 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide is CC(C)(CCl)C(=O)Nc1ccccc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide?
The InChIKey is NHDKXNRTJJNODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NOS/c1-18(2,12-20)17(25)24-15-8-3-4-9-16(15)26-11-13-6-5-7-14(10-13)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide has a molecular weight of 401.88 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide is sourced from PubChem (CID 10150798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).