N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine

C14H24FN — CID 142528841

IUPACN-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCC1=CC=C(F)CC1C
InChIInChI=1S/C14H24FN/c1-11(2)5-4-8-16-10-13-6-7-14(15)9-12(13)3/h6-7,11-12,16H,4-5,8-10H2,1-3H3
InChIKeyWQLFMUXPIOQMEV-UHFFFAOYSA-N
MW225.35 g/mol
LogP3.83
Rot. Bonds6

About N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine

N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine (PubChem CID 142528841) has the molecular formula C14H24FN and a molecular weight of 225.35 g/mol. Its IUPAC name is N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
PubChem CID142528841
Molecular FormulaC14H24FN
Molecular Weight225.35 g/mol
Exact Mass225.19
IUPAC NameN-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCC1=CC=C(F)CC1C
InChIInChI=1S/C14H24FN/c1-11(2)5-4-8-16-10-13-6-7-14(15)9-12(13)3/h6-7,11-12,16H,4-5,8-10H2,1-3H3
InChIKeyWQLFMUXPIOQMEV-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.35
LogP ≤ 53.83
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-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
The IUPAC name of N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine (CID 142528841) is N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine is CC(C)CCCNCC1=CC=C(F)CC1C.
What is the InChIKey of N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
The InChIKey is WQLFMUXPIOQMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN/c1-11(2)5-4-8-16-10-13-6-7-14(15)9-12(13)3/h6-7,11-12,16H,4-5,8-10H2,1-3H3.
What are the key properties of N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine?
N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine has a molecular weight of 225.35 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 142528841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).