N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride

C11H11F4NO — CID 146167360

IUPACN-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride
SMILESO=C(F)N(CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F4NO/c12-10(17)16(11(13,14)15)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyBVRDWWFHSIUGTJ-UHFFFAOYSA-N
MW249.21 g/mol
LogP3.53
Rot. Bonds4

About N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride

N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride (PubChem CID 146167360) has the molecular formula C11H11F4NO and a molecular weight of 249.21 g/mol. Its IUPAC name is N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride.

Molecular Properties

Compound NameN-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride
PubChem CID146167360
Molecular FormulaC11H11F4NO
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC NameN-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride
SMILESO=C(F)N(CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F4NO/c12-10(17)16(11(13,14)15)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyBVRDWWFHSIUGTJ-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride?
The IUPAC name of N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride (CID 146167360) is N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride.
What is the SMILES notation for N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride?
The canonical SMILES for N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride is O=C(F)N(CCCc1ccccc1)C(F)(F)F.
What is the InChIKey of N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride?
The InChIKey is BVRDWWFHSIUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO/c12-10(17)16(11(13,14)15)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride?
N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride has a molecular weight of 249.21 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride is sourced from PubChem (CID 146167360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).