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

C15H21FN2 — CID 134316595

IUPAC1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine
SMILESCCC(C1=CCC(C2=CCN=C2)C=C1)C(N)CF
InChIInChI=1S/C15H21FN2/c1-2-14(15(17)9-16)12-5-3-11(4-6-12)13-7-8-18-10-13/h3,5-7,10-11,14-15H,2,4,8-9,17H2,1H3
InChIKeyKEPKCQWRSBODSH-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.82
Rot. Bonds5

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

1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine (PubChem CID 134316595) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine
PubChem CID134316595
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine
SMILESCCC(C1=CCC(C2=CCN=C2)C=C1)C(N)CF
InChIInChI=1S/C15H21FN2/c1-2-14(15(17)9-16)12-5-3-11(4-6-12)13-7-8-18-10-13/h3,5-7,10-11,14-15H,2,4,8-9,17H2,1H3
InChIKeyKEPKCQWRSBODSH-UHFFFAOYSA-N
XLogP2.82
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine (CID 134316595) is 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine is CCC(C1=CCC(C2=CCN=C2)C=C1)C(N)CF.
What is the InChIKey of 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The InChIKey is KEPKCQWRSBODSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-2-14(15(17)9-16)12-5-3-11(4-6-12)13-7-8-18-10-13/h3,5-7,10-11,14-15H,2,4,8-9,17H2,1H3.
What are the key properties of 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine?
1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine has a molecular weight of 248.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(2H-pyrrol-4-yl)cyclohexa-1,5-dien-1-yl]pentan-2-amine is sourced from PubChem (CID 134316595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).