1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine

C16H28FN — CID 134316413

IUPAC1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine
SMILESCCC(C)CC1C=CC(C(CC)C(N)CF)=CC1
InChIInChI=1S/C16H28FN/c1-4-12(3)10-13-6-8-14(9-7-13)15(5-2)16(18)11-17/h6,8-9,12-13,15-16H,4-5,7,10-11,18H2,1-3H3
InChIKeyJQVZVYAFNCBZKY-UHFFFAOYSA-N
MW253.40 g/mol
LogP4.25
Rot. Bonds7

About 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine

1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine (PubChem CID 134316413) has the molecular formula C16H28FN and a molecular weight of 253.40 g/mol. Its IUPAC name is 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine
PubChem CID134316413
Molecular FormulaC16H28FN
Molecular Weight253.40 g/mol
Exact Mass253.22
IUPAC Name1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine
SMILESCCC(C)CC1C=CC(C(CC)C(N)CF)=CC1
InChIInChI=1S/C16H28FN/c1-4-12(3)10-13-6-8-14(9-7-13)15(5-2)16(18)11-17/h6,8-9,12-13,15-16H,4-5,7,10-11,18H2,1-3H3
InChIKeyJQVZVYAFNCBZKY-UHFFFAOYSA-N
XLogP4.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine (CID 134316413) is 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine is CCC(C)CC1C=CC(C(CC)C(N)CF)=CC1.
What is the InChIKey of 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The InChIKey is JQVZVYAFNCBZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN/c1-4-12(3)10-13-6-8-14(9-7-13)15(5-2)16(18)11-17/h6,8-9,12-13,15-16H,4-5,7,10-11,18H2,1-3H3.
What are the key properties of 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine has a molecular weight of 253.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine is sourced from PubChem (CID 134316413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).