N-but-2-ynyl-3,5-dichloro-4-fluoroaniline

C10H8Cl2FN — CID 107573881

IUPACN-but-2-ynyl-3,5-dichloro-4-fluoroaniline
SMILESCC#CCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H8Cl2FN/c1-2-3-4-14-7-5-8(11)10(13)9(12)6-7/h5-6,14H,4H2,1H3
InChIKeyPFKGKSCHRFJZSN-UHFFFAOYSA-N
MW232.08 g/mol
LogP3.57
Rot. Bonds2

About N-but-2-ynyl-3,5-dichloro-4-fluoroaniline

N-but-2-ynyl-3,5-dichloro-4-fluoroaniline (PubChem CID 107573881) has the molecular formula C10H8Cl2FN and a molecular weight of 232.08 g/mol. Its IUPAC name is N-but-2-ynyl-3,5-dichloro-4-fluoroaniline.

Molecular Properties

Compound NameN-but-2-ynyl-3,5-dichloro-4-fluoroaniline
PubChem CID107573881
Molecular FormulaC10H8Cl2FN
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC NameN-but-2-ynyl-3,5-dichloro-4-fluoroaniline
SMILESCC#CCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H8Cl2FN/c1-2-3-4-14-7-5-8(11)10(13)9(12)6-7/h5-6,14H,4H2,1H3
InChIKeyPFKGKSCHRFJZSN-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-but-2-ynyl-3,4,5-trifluoroaniline
CID 62809759
3,5-dichloro-4-fluoro-N-methylaniline
CID 103579814
4-bromo-N-but-2-ynyl-3,5-dimethylaniline
CID 107573539
3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 107572836
3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol
CID 107573798
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914951
3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline
CID 107573015
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
2-(3,5-dichloro-4-fluoroanilino)acetamide
CID 107573760
3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 107573794

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3,5-dichloro-4-fluoroaniline?
The IUPAC name of N-but-2-ynyl-3,5-dichloro-4-fluoroaniline (CID 107573881) is N-but-2-ynyl-3,5-dichloro-4-fluoroaniline.
What is the SMILES notation for N-but-2-ynyl-3,5-dichloro-4-fluoroaniline?
The canonical SMILES for N-but-2-ynyl-3,5-dichloro-4-fluoroaniline is CC#CCNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of N-but-2-ynyl-3,5-dichloro-4-fluoroaniline?
The InChIKey is PFKGKSCHRFJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2FN/c1-2-3-4-14-7-5-8(11)10(13)9(12)6-7/h5-6,14H,4H2,1H3.
What are the key properties of N-but-2-ynyl-3,5-dichloro-4-fluoroaniline?
N-but-2-ynyl-3,5-dichloro-4-fluoroaniline has a molecular weight of 232.08 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3,5-dichloro-4-fluoroaniline is sourced from PubChem (CID 107573881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).