N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide

C13H11ClF3NO — CID 2287537

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide
SMILESCC#CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H11ClF3NO/c1-2-3-4-5-12(19)18-9-6-7-11(14)10(8-9)13(15,16)17/h6-8H,4-5H2,1H3,(H,18,19)
InChIKeyVXZCYRNITHSPIO-UHFFFAOYSA-N
MW289.68 g/mol
LogP4.10
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide

N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide (PubChem CID 2287537) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide
PubChem CID2287537
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide
SMILESCC#CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H11ClF3NO/c1-2-3-4-5-12(19)18-9-6-7-11(14)10(8-9)13(15,16)17/h6-8H,4-5H2,1H3,(H,18,19)
InChIKeyVXZCYRNITHSPIO-UHFFFAOYSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33165211
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dimethylanilino)acetamide
CID 109007487
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide
CID 95753500
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pentylamino)propanamide
CID 109032309
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide
CID 166633079

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide (CID 2287537) is N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide is CC#CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide?
The InChIKey is VXZCYRNITHSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c1-2-3-4-5-12(19)18-9-6-7-11(14)10(8-9)13(15,16)17/h6-8H,4-5H2,1H3,(H,18,19).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide has a molecular weight of 289.68 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide is sourced from PubChem (CID 2287537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).