N-but-3-yn-2-yl-3-chloro-5-fluoroaniline

C10H9ClFN — CID 107364846

IUPACN-but-3-yn-2-yl-3-chloro-5-fluoroaniline
SMILESC#CC(C)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9ClFN/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h1,4-7,13H,2H3
InChIKeyQPDARSUXAQOEIW-UHFFFAOYSA-N
MW197.64 g/mol
LogP2.91
Rot. Bonds2

About N-but-3-yn-2-yl-3-chloro-5-fluoroaniline

N-but-3-yn-2-yl-3-chloro-5-fluoroaniline (PubChem CID 107364846) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3-chloro-5-fluoroaniline
PubChem CID107364846
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC NameN-but-3-yn-2-yl-3-chloro-5-fluoroaniline
SMILESC#CC(C)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9ClFN/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h1,4-7,13H,2H3
InChIKeyQPDARSUXAQOEIW-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 52.91
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

2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline
CID 107611249
2-(3-chloro-5-fluoroanilino)propanoic acid
CID 107363833
3-chloro-5-fluoro-N-(3-methoxybutan-2-yl)aniline
CID 115928758
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-5-fluoroaniline
CID 107363878
3-chloro-N-[1-(4-ethylphenyl)ethyl]-5-fluoroaniline
CID 107364137
3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 107363886
2-(3-chloro-5-fluoroanilino)-N-propan-2-ylpropanamide
CID 107365072
3-chloro-5-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]aniline
CID 113354863
3,5-dichloro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43081131
N-[1-(4-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43106541
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071
3-chloro-5-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 113347242

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3-chloro-5-fluoroaniline?
The IUPAC name of N-but-3-yn-2-yl-3-chloro-5-fluoroaniline (CID 107364846) is N-but-3-yn-2-yl-3-chloro-5-fluoroaniline.
What is the SMILES notation for N-but-3-yn-2-yl-3-chloro-5-fluoroaniline?
The canonical SMILES for N-but-3-yn-2-yl-3-chloro-5-fluoroaniline is C#CC(C)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of N-but-3-yn-2-yl-3-chloro-5-fluoroaniline?
The InChIKey is QPDARSUXAQOEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h1,4-7,13H,2H3.
What are the key properties of N-but-3-yn-2-yl-3-chloro-5-fluoroaniline?
N-but-3-yn-2-yl-3-chloro-5-fluoroaniline has a molecular weight of 197.64 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3-chloro-5-fluoroaniline is sourced from PubChem (CID 107364846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).