(E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne

C5HClFN — CID 101096551

IUPAC(E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne
SMILES[C-]#[N+]/C(Cl)=C(\F)C#C
InChIInChI=1S/C5HClFN/c1-3-4(7)5(6)8-2/h1H/b5-4-
InChIKeyIKHFIMSFAVVFMW-PLNGDYQASA-N
MW129.52 g/mol
LogP1.92
Rot. Bonds

About (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne

(E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne (PubChem CID 101096551) has the molecular formula C5HClFN and a molecular weight of 129.52 g/mol. Its IUPAC name is (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne.

Molecular Properties

Compound Name(E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne
PubChem CID101096551
Molecular FormulaC5HClFN
Molecular Weight129.52 g/mol
Exact Mass128.98
IUPAC Name(E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne
SMILES[C-]#[N+]/C(Cl)=C(\F)C#C
InChIInChI=1S/C5HClFN/c1-3-4(7)5(6)8-2/h1H/b5-4-
InChIKeyIKHFIMSFAVVFMW-PLNGDYQASA-N
XLogP1.92
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile
CID 134987690
3-(difluoromethylidene)penta-1,4-diyne
CID 101204620
isocyanoformyl fluoride;dihydrochloride
CID 173432088
(3Z,5E)-3,5-difluoro-N-methylhepta-3,5-dien-1-yn-4-amine
CID 143518126
(Z)-1,2-dichloro-1,2-difluoroethene
CID 2736814
(E)-4-chloropent-3-en-1-yne
CID 143498837
1-chloro-1,2,2-trifluoroethene
CID 141146844
1-isocyanohexa-1,3,5-triyne
CID 21041903
1,1-dichloro-3,3-difluoropropa-1,2-diene
CID 101109100
1-chloro-1,3,3-trifluoropropa-1,2-diene;1,4-dichloro-1,4-difluorobuta-1,3-diene
CID 87448139
1-chloro-1,2,2-trifluoroethene;1,2-dichloro-1,2-difluoroethene
CID 157281148
1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene
CID 102320846

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne?
The IUPAC name of (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne (CID 101096551) is (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne.
What is the SMILES notation for (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne?
The canonical SMILES for (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne is [C-]#[N+]/C(Cl)=C(\F)C#C.
What is the InChIKey of (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne?
The InChIKey is IKHFIMSFAVVFMW-PLNGDYQASA-N. The full InChI is InChI=1S/C5HClFN/c1-3-4(7)5(6)8-2/h1H/b5-4-.
What are the key properties of (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne?
(E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne has a molecular weight of 129.52 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne is sourced from PubChem (CID 101096551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).