(3S)-3-fluoroheptadec-1-yne

C17H31F — CID 101471252

IUPAC(3S)-3-fluoroheptadec-1-yne
SMILESC#C[C@@H](F)CCCCCCCCCCCCCC
InChIInChI=1S/C17H31F/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h2,17H,3,5-16H2,1H3/t17-/m1/s1
InChIKeyQLBOEVNQUVRXIN-QGZVFWFLSA-N
MW254.43 g/mol
LogP6.05
Rot. Bonds13

About (3S)-3-fluoroheptadec-1-yne

(3S)-3-fluoroheptadec-1-yne (PubChem CID 101471252) has the molecular formula C17H31F and a molecular weight of 254.43 g/mol. Its IUPAC name is (3S)-3-fluoroheptadec-1-yne.

Molecular Properties

Compound Name(3S)-3-fluoroheptadec-1-yne
PubChem CID101471252
Molecular FormulaC17H31F
Molecular Weight254.43 g/mol
Exact Mass254.24
IUPAC Name(3S)-3-fluoroheptadec-1-yne
SMILESC#C[C@@H](F)CCCCCCCCCCCCCC
InChIInChI=1S/C17H31F/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h2,17H,3,5-16H2,1H3/t17-/m1/s1
InChIKeyQLBOEVNQUVRXIN-QGZVFWFLSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoroheptadec-1-yne?
The IUPAC name of (3S)-3-fluoroheptadec-1-yne (CID 101471252) is (3S)-3-fluoroheptadec-1-yne.
What is the SMILES notation for (3S)-3-fluoroheptadec-1-yne?
The canonical SMILES for (3S)-3-fluoroheptadec-1-yne is C#C[C@@H](F)CCCCCCCCCCCCCC.
What is the InChIKey of (3S)-3-fluoroheptadec-1-yne?
The InChIKey is QLBOEVNQUVRXIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H31F/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h2,17H,3,5-16H2,1H3/t17-/m1/s1.
What are the key properties of (3S)-3-fluoroheptadec-1-yne?
(3S)-3-fluoroheptadec-1-yne has a molecular weight of 254.43 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoroheptadec-1-yne is sourced from PubChem (CID 101471252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).