N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine

C10H20FN — CID 166698556

IUPACN-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine
SMILESC/C=C/CNCCC(F)C(C)C
InChIInChI=1S/C10H20FN/c1-4-5-7-12-8-6-10(11)9(2)3/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+
InChIKeyMRHFNRGGLNXRGK-SNAWJCMRSA-N
MW173.28 g/mol
LogP2.54
Rot. Bonds6

About N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine

N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine (PubChem CID 166698556) has the molecular formula C10H20FN and a molecular weight of 173.28 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine
PubChem CID166698556
Molecular FormulaC10H20FN
Molecular Weight173.28 g/mol
Exact Mass173.16
IUPAC NameN-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine
SMILESC/C=C/CNCCC(F)C(C)C
InChIInChI=1S/C10H20FN/c1-4-5-7-12-8-6-10(11)9(2)3/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+
InChIKeyMRHFNRGGLNXRGK-SNAWJCMRSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine?
The IUPAC name of N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine (CID 166698556) is N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine.
What is the SMILES notation for N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine?
The canonical SMILES for N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine is C/C=C/CNCCC(F)C(C)C.
What is the InChIKey of N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine?
The InChIKey is MRHFNRGGLNXRGK-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H20FN/c1-4-5-7-12-8-6-10(11)9(2)3/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine?
N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine has a molecular weight of 173.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-3-fluoro-4-methylpentan-1-amine is sourced from PubChem (CID 166698556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).