4-chloro-3-fluoro-N-pent-4-ynylaniline

C11H11ClFN — CID 115872006

IUPAC4-chloro-3-fluoro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFN/c1-2-3-4-7-14-9-5-6-10(12)11(13)8-9/h1,5-6,8,14H,3-4,7H2
InChIKeySRVBHKAAFRWPMK-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.30
Rot. Bonds4

About 4-chloro-3-fluoro-N-pent-4-ynylaniline

4-chloro-3-fluoro-N-pent-4-ynylaniline (PubChem CID 115872006) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-pent-4-ynylaniline.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-pent-4-ynylaniline
PubChem CID115872006
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name4-chloro-3-fluoro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFN/c1-2-3-4-7-14-9-5-6-10(12)11(13)8-9/h1,5-6,8,14H,3-4,7H2
InChIKeySRVBHKAAFRWPMK-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 53.30
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

4-chloro-3-methoxy-N-pent-4-ynylaniline
CID 107265988
4-chloro-3-fluoro-N-(2-fluoroethyl)aniline
CID 80695979
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513611
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
2-fluoro-4-(hex-5-ynylamino)benzoic acid
CID 106216760
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 107995061
4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
CID 115882008
3-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040
3-(pent-4-ynylamino)benzonitrile
CID 115871888
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
CID 61466785

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-pent-4-ynylaniline?
The IUPAC name of 4-chloro-3-fluoro-N-pent-4-ynylaniline (CID 115872006) is 4-chloro-3-fluoro-N-pent-4-ynylaniline.
What is the SMILES notation for 4-chloro-3-fluoro-N-pent-4-ynylaniline?
The canonical SMILES for 4-chloro-3-fluoro-N-pent-4-ynylaniline is C#CCCCNc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-pent-4-ynylaniline?
The InChIKey is SRVBHKAAFRWPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c1-2-3-4-7-14-9-5-6-10(12)11(13)8-9/h1,5-6,8,14H,3-4,7H2.
What are the key properties of 4-chloro-3-fluoro-N-pent-4-ynylaniline?
4-chloro-3-fluoro-N-pent-4-ynylaniline has a molecular weight of 211.67 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-pent-4-ynylaniline is sourced from PubChem (CID 115872006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).