N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide

C16H21ClF3NO — CID 59122150

IUPACN-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide
SMILESCC(C)C[C@H](C)CN(Cc1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H21ClF3NO/c1-11(2)8-12(3)9-21(15(22)16(18,19)20)10-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyXCQZQKHZZHEOPB-LBPRGKRZSA-N
MW335.80 g/mol
LogP4.91
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide

N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide (PubChem CID 59122150) has the molecular formula C16H21ClF3NO and a molecular weight of 335.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide
PubChem CID59122150
Molecular FormulaC16H21ClF3NO
Molecular Weight335.80 g/mol
Exact Mass335.13
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide
SMILESCC(C)C[C@H](C)CN(Cc1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H21ClF3NO/c1-11(2)8-12(3)9-21(15(22)16(18,19)20)10-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyXCQZQKHZZHEOPB-LBPRGKRZSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide (CID 59122150) is N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide is CC(C)C[C@H](C)CN(Cc1ccc(Cl)cc1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide?
The InChIKey is XCQZQKHZZHEOPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClF3NO/c1-11(2)8-12(3)9-21(15(22)16(18,19)20)10-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide?
N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide has a molecular weight of 335.80 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59122150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).