N-but-3-ynyl-2-chloro-5-fluoroaniline

C10H9ClFN — CID 103864067

IUPACN-but-3-ynyl-2-chloro-5-fluoroaniline
SMILESC#CCCNc1cc(F)ccc1Cl
InChIInChI=1S/C10H9ClFN/c1-2-3-6-13-10-7-8(12)4-5-9(10)11/h1,4-5,7,13H,3,6H2
InChIKeyFNUBSCLNVDMAEX-UHFFFAOYSA-N
MW197.64 g/mol
LogP2.91
Rot. Bonds3

About N-but-3-ynyl-2-chloro-5-fluoroaniline

N-but-3-ynyl-2-chloro-5-fluoroaniline (PubChem CID 103864067) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is N-but-3-ynyl-2-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-but-3-ynyl-2-chloro-5-fluoroaniline
PubChem CID103864067
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC NameN-but-3-ynyl-2-chloro-5-fluoroaniline
SMILESC#CCCNc1cc(F)ccc1Cl
InChIInChI=1S/C10H9ClFN/c1-2-3-6-13-10-7-8(12)4-5-9(10)11/h1,4-5,7,13H,3,6H2
InChIKeyFNUBSCLNVDMAEX-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-but-3-ynyl-2-chloro-5-methoxyaniline
CID 63655270
2-chloro-5-fluoro-N-(3-fluoropropyl)aniline
CID 107528126
2-chloro-N-[(3,5-difluorophenyl)methyl]-5-fluoroaniline
CID 107526967
3-(2-chloro-5-fluoroanilino)-N'-hydroxypropanimidamide
CID 107528793
2-chloro-5-fluoro-N-(4-phenylbutyl)aniline
CID 107528122
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389
5-fluoro-2-methyl-N-prop-2-ynylaniline
CID 60679305
2-(2-chloro-5-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 107528287
2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol
CID 107527486
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107528785
2-chloro-5-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107527417

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-chloro-5-fluoroaniline?
The IUPAC name of N-but-3-ynyl-2-chloro-5-fluoroaniline (CID 103864067) is N-but-3-ynyl-2-chloro-5-fluoroaniline.
What is the SMILES notation for N-but-3-ynyl-2-chloro-5-fluoroaniline?
The canonical SMILES for N-but-3-ynyl-2-chloro-5-fluoroaniline is C#CCCNc1cc(F)ccc1Cl.
What is the InChIKey of N-but-3-ynyl-2-chloro-5-fluoroaniline?
The InChIKey is FNUBSCLNVDMAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-2-3-6-13-10-7-8(12)4-5-9(10)11/h1,4-5,7,13H,3,6H2.
What are the key properties of N-but-3-ynyl-2-chloro-5-fluoroaniline?
N-but-3-ynyl-2-chloro-5-fluoroaniline has a molecular weight of 197.64 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-chloro-5-fluoroaniline is sourced from PubChem (CID 103864067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).