N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine

C14H24FN — CID 167200118

IUPACN-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine
SMILESCCCCCNCCC[C@@H]1C=CC(F)=CC1
InChIInChI=1S/C14H24FN/c1-2-3-4-11-16-12-5-6-13-7-9-14(15)10-8-13/h7,9-10,13,16H,2-6,8,11-12H2,1H3/t13-/m1/s1
InChIKeyIQJGAIFUZDSIBE-CYBMUJFWSA-N
MW225.35 g/mol
LogP3.98
Rot. Bonds8

About N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine

N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine (PubChem CID 167200118) has the molecular formula C14H24FN and a molecular weight of 225.35 g/mol. Its IUPAC name is N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine.

Molecular Properties

Compound NameN-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine
PubChem CID167200118
Molecular FormulaC14H24FN
Molecular Weight225.35 g/mol
Exact Mass225.19
IUPAC NameN-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine
SMILESCCCCCNCCC[C@@H]1C=CC(F)=CC1
InChIInChI=1S/C14H24FN/c1-2-3-4-11-16-12-5-6-13-7-9-14(15)10-8-13/h7,9-10,13,16H,2-6,8,11-12H2,1H3/t13-/m1/s1
InChIKeyIQJGAIFUZDSIBE-CYBMUJFWSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine?
The IUPAC name of N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine (CID 167200118) is N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine.
What is the SMILES notation for N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine?
The canonical SMILES for N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine is CCCCCNCCC[C@@H]1C=CC(F)=CC1.
What is the InChIKey of N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine?
The InChIKey is IQJGAIFUZDSIBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H24FN/c1-2-3-4-11-16-12-5-6-13-7-9-14(15)10-8-13/h7,9-10,13,16H,2-6,8,11-12H2,1H3/t13-/m1/s1.
What are the key properties of N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine?
N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine has a molecular weight of 225.35 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]propyl]pentan-1-amine is sourced from PubChem (CID 167200118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).