N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine

C16H28FN — CID 23123206

IUPACN-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
SMILESCCCCC(CC)CCN(C)C1(F)C=CC=CC1
InChIInChI=1S/C16H28FN/c1-4-6-10-15(5-2)11-14-18(3)16(17)12-8-7-9-13-16/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3
InChIKeySCWZVGLSJPJBCE-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.71
Rot. Bonds8

About N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine

N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine (PubChem CID 23123206) has the molecular formula C16H28FN and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
PubChem CID23123206
Molecular FormulaC16H28FN
Molecular Weight253.41 g/mol
Exact Mass253.22
IUPAC NameN-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
SMILESCCCCC(CC)CCN(C)C1(F)C=CC=CC1
InChIInChI=1S/C16H28FN/c1-4-6-10-15(5-2)11-14-18(3)16(17)12-8-7-9-13-16/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3
InChIKeySCWZVGLSJPJBCE-UHFFFAOYSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine (CID 23123206) is N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine is CCCCC(CC)CCN(C)C1(F)C=CC=CC1.
What is the InChIKey of N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is SCWZVGLSJPJBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN/c1-4-6-10-15(5-2)11-14-18(3)16(17)12-8-7-9-13-16/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3.
What are the key properties of N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine?
N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 253.41 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23123206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).