7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine

C18H28FNO — CID 114713953

IUPAC7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine
SMILESCCCCCC1(C)CC(NCCC)c2ccc(F)cc2O1
InChIInChI=1S/C18H28FNO/c1-4-6-7-10-18(3)13-16(20-11-5-2)15-9-8-14(19)12-17(15)21-18/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3
InChIKeyUNDHKQFAKXSQDE-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.99
Rot. Bonds7

About 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine

7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine (PubChem CID 114713953) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine
PubChem CID114713953
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine
SMILESCCCCCC1(C)CC(NCCC)c2ccc(F)cc2O1
InChIInChI=1S/C18H28FNO/c1-4-6-7-10-18(3)13-16(20-11-5-2)15-9-8-14(19)12-17(15)21-18/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3
InChIKeyUNDHKQFAKXSQDE-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine?
The IUPAC name of 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine (CID 114713953) is 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine is CCCCCC1(C)CC(NCCC)c2ccc(F)cc2O1.
What is the InChIKey of 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine?
The InChIKey is UNDHKQFAKXSQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-4-6-7-10-18(3)13-16(20-11-5-2)15-9-8-14(19)12-17(15)21-18/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3.
What are the key properties of 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine?
7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine has a molecular weight of 293.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-2-pentyl-N-propyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 114713953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).