3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide

C14H15ClFNO — CID 90548105

IUPAC3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)NCC#Cc1ccc(F)cc1
InChIInChI=1S/C14H15ClFNO/c1-14(2,10-15)13(18)17-9-3-4-11-5-7-12(16)8-6-11/h5-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyWQGBSZOKXHFZAL-UHFFFAOYSA-N
MW267.73 g/mol
LogP2.56
Rot. Bonds3

About 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide

3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide (PubChem CID 90548105) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide
PubChem CID90548105
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)NCC#Cc1ccc(F)cc1
InChIInChI=1S/C14H15ClFNO/c1-14(2,10-15)13(18)17-9-3-4-11-5-7-12(16)8-6-11/h5-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyWQGBSZOKXHFZAL-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenyl)prop-2-ynyl]pentanamide
CID 90548082
3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81348452
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548247
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90548026
N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90548123
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-phenylbutanamide
CID 90548192
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90548030
5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90548144
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
ethane;3-(4-fluorophenyl)prop-2-yn-1-ol
CID 163382607

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide (CID 90548105) is 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)NCC#Cc1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide?
The InChIKey is WQGBSZOKXHFZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO/c1-14(2,10-15)13(18)17-9-3-4-11-5-7-12(16)8-6-11/h5-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide?
3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide has a molecular weight of 267.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90548105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).