N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide

C13H17Cl3N2O — CID 2302485

IUPACN-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-9(2)8-11(19)18-12(13(14,15)16)17-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyCLWXTYKKFMPOOM-LBPRGKRZSA-N
MW323.65 g/mol
LogP3.96
Rot. Bonds5

About N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide

N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide (PubChem CID 2302485) has the molecular formula C13H17Cl3N2O and a molecular weight of 323.65 g/mol. Its IUPAC name is N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
PubChem CID2302485
Molecular FormulaC13H17Cl3N2O
Molecular Weight323.65 g/mol
Exact Mass322.04
IUPAC NameN-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-9(2)8-11(19)18-12(13(14,15)16)17-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyCLWXTYKKFMPOOM-LBPRGKRZSA-N
XLogP3.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide
CID 4581510
3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide
CID 2302487
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
CID 1381267
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
CID 2260022
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
CID 1106952
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate
CID 3585483

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide?
The IUPAC name of N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide (CID 2302485) is N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide.
What is the SMILES notation for N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide?
The canonical SMILES for N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide is CC(C)CC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide?
The InChIKey is CLWXTYKKFMPOOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17Cl3N2O/c1-9(2)8-11(19)18-12(13(14,15)16)17-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide?
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide has a molecular weight of 323.65 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide is sourced from PubChem (CID 2302485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).