4-chloro-2-fluoro-5-prop-1-ynoxyaniline

C9H7ClFNO — CID 130018887

IUPAC4-chloro-2-fluoro-5-prop-1-ynoxyaniline
SMILESCC#COc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,12H2,1H3
InChIKeyXJSVEQYNGQQXGC-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.42
Rot. Bonds1

About 4-chloro-2-fluoro-5-prop-1-ynoxyaniline

4-chloro-2-fluoro-5-prop-1-ynoxyaniline (PubChem CID 130018887) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-prop-1-ynoxyaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-prop-1-ynoxyaniline
PubChem CID130018887
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name4-chloro-2-fluoro-5-prop-1-ynoxyaniline
SMILESCC#COc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,12H2,1H3
InChIKeyXJSVEQYNGQQXGC-UHFFFAOYSA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
CID 19986362
1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
CID 158676801
4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
CID 139226452
5-chloro-2-fluoro-4-propan-2-yloxyaniline
CID 130516814
4-chloro-5-[(6-chloro-2-pyridinyl)oxy]-2-fluoroaniline
CID 18402945
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
(5-amino-2-chloro-4-fluorophenoxy)-hydroxy-oxophosphanium;butane
CID 70406099
4-chloro-5-[(5-chloro-2-pyridinyl)oxy]-2-fluoroaniline
CID 18402908
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
4-chloro-2-fluoro-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]aniline
CID 19832742
2,5-difluoro-4-methoxyaniline
CID 45090681
4-chloro-5-(3,6-dihydro-2H-thiopyran-6-ylmethoxy)-2-fluoroaniline
CID 22617244

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?
The IUPAC name of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline (CID 130018887) is 4-chloro-2-fluoro-5-prop-1-ynoxyaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-prop-1-ynoxyaniline is CC#COc1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?
The InChIKey is XJSVEQYNGQQXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h4-5H,12H2,1H3.
What are the key properties of 4-chloro-2-fluoro-5-prop-1-ynoxyaniline?
4-chloro-2-fluoro-5-prop-1-ynoxyaniline has a molecular weight of 199.61 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-prop-1-ynoxyaniline is sourced from PubChem (CID 130018887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).