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

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Related Compounds

2-Cyclohex-3-enyl-1-methyl-ethylamine
CID 44272699
1-[1-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine
CID 67316050
3-Fluoro-4-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 68028129
6-(2,2-Dimethylpropyl)-3-fluoro-4-methylcyclohexa-2,4-dien-1-amine
CID 68045081
(1R)-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
CID 68097553
6-Fluoro-6-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 68854686
1-[3-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
CID 77408480
(4E,10E,12E)-15-fluoro-2,4,6,8,10,16-hexamethylheptadeca-2,4,10,12-tetraen-7-amine
CID 89090365
1-[(6R)-4-ethyl-6-fluoro-3-methylcyclohexa-2,4-dien-1-yl]ethanamine
CID 89318310
1-[(5R)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]ethanamine
CID 89318381
(1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine
CID 89318382
4-Ethyl-2-fluoro-5-methylcyclohex-3-en-1-amine
CID 89749912

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).