4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide

C11H9ClFNO — CID 100610965

IUPAC4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H9ClFNO/c1-3-6-14(2)11(15)8-4-5-9(12)10(13)7-8/h1,4-5,7H,6H2,2H3
InChIKeyIWYUGJBQLXBQSQ-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.18
Rot. Bonds2

About 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide

4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide (PubChem CID 100610965) has the molecular formula C11H9ClFNO and a molecular weight of 225.65 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide
PubChem CID100610965
Molecular FormulaC11H9ClFNO
Molecular Weight225.65 g/mol
Exact Mass225.04
IUPAC Name4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H9ClFNO/c1-3-6-14(2)11(15)8-4-5-9(12)10(13)7-8/h1,4-5,7H,6H2,2H3
InChIKeyIWYUGJBQLXBQSQ-UHFFFAOYSA-N
XLogP2.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-fluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 103876616
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-chloro-3-fluoro-N-methylbenzamide
CID 107992430
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
CID 106509982
2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-3-fluorobenzamide
CID 107990619
4-chloro-3-fluoro-N-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 107990969
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
N-[(5-amino-2-chlorophenyl)methyl]-3,4-difluoro-N-methylbenzamide
CID 43549697
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
4-chloro-3-fluorobenzoic acid
CID 2736536

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide (CID 100610965) is 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide?
The InChIKey is IWYUGJBQLXBQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO/c1-3-6-14(2)11(15)8-4-5-9(12)10(13)7-8/h1,4-5,7H,6H2,2H3.
What are the key properties of 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide?
4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide has a molecular weight of 225.65 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 100610965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).