N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine

C13H22FN — CID 142528770

IUPACN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCC1=CC=C(F)CC1
InChIInChI=1S/C13H22FN/c1-11(2)4-3-9-15-10-12-5-7-13(14)8-6-12/h5,7,11,15H,3-4,6,8-10H2,1-2H3
InChIKeyAUTOLXDMOJYPHC-UHFFFAOYSA-N
MW211.32 g/mol
LogP3.59
Rot. Bonds6

About N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine

N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine (PubChem CID 142528770) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
PubChem CID142528770
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC NameN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCC1=CC=C(F)CC1
InChIInChI=1S/C13H22FN/c1-11(2)4-3-9-15-10-12-5-7-13(14)8-6-12/h5,7,11,15H,3-4,6,8-10H2,1-2H3
InChIKeyAUTOLXDMOJYPHC-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.59
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-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
The IUPAC name of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine (CID 142528770) is N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine is CC(C)CCCNCC1=CC=C(F)CC1.
What is the InChIKey of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
The InChIKey is AUTOLXDMOJYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN/c1-11(2)4-3-9-15-10-12-5-7-13(14)8-6-12/h5,7,11,15H,3-4,6,8-10H2,1-2H3.
What are the key properties of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine has a molecular weight of 211.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 142528770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).