2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline

C10H8ClF2N — CID 170467805

IUPAC2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
SMILESNc1cc(F)c(F)cc1C#CCCCl
InChIInChI=1S/C10H8ClF2N/c11-4-2-1-3-7-5-8(12)9(13)6-10(7)14/h5-6H,2,4,14H2
InChIKeyPTHXTADIGDIEKC-UHFFFAOYSA-N
MW215.63 g/mol
LogP2.53
Rot. Bonds1

About 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline

2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline (PubChem CID 170467805) has the molecular formula C10H8ClF2N and a molecular weight of 215.63 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
PubChem CID170467805
Molecular FormulaC10H8ClF2N
Molecular Weight215.63 g/mol
Exact Mass215.03
IUPAC Name2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
SMILESNc1cc(F)c(F)cc1C#CCCCl
InChIInChI=1S/C10H8ClF2N/c11-4-2-1-3-7-5-8(12)9(13)6-10(7)14/h5-6H,2,4,14H2
InChIKeyPTHXTADIGDIEKC-UHFFFAOYSA-N
XLogP2.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline
CID 170468344
4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
CID 170468156
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
CID 170468214
4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82915087
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene
CID 170468777
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline (CID 170467805) is 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline is Nc1cc(F)c(F)cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline?
The InChIKey is PTHXTADIGDIEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N/c11-4-2-1-3-7-5-8(12)9(13)6-10(7)14/h5-6H,2,4,14H2.
What are the key properties of 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline?
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline has a molecular weight of 215.63 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline is sourced from PubChem (CID 170467805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).