(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde

C16H22FNO2 — CID 22853675

IUPAC(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde
SMILESCCCN(C(C)C)[C@H]1COc2c(F)ccc(C=O)c2C1
InChIInChI=1S/C16H22FNO2/c1-4-7-18(11(2)3)13-8-14-12(9-19)5-6-15(17)16(14)20-10-13/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m1/s1
InChIKeyDNGRADIJSQKSIR-CYBMUJFWSA-N
MW279.35 g/mol
LogP3.06
Rot. Bonds5

About (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde

(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde (PubChem CID 22853675) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde.

Molecular Properties

Compound Name(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde
PubChem CID22853675
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde
SMILESCCCN(C(C)C)[C@H]1COc2c(F)ccc(C=O)c2C1
InChIInChI=1S/C16H22FNO2/c1-4-7-18(11(2)3)13-8-14-12(9-19)5-6-15(17)16(14)20-10-13/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m1/s1
InChIKeyDNGRADIJSQKSIR-CYBMUJFWSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde?
The IUPAC name of (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde (CID 22853675) is (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde.
What is the SMILES notation for (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde?
The canonical SMILES for (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde is CCCN(C(C)C)[C@H]1COc2c(F)ccc(C=O)c2C1.
What is the InChIKey of (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde?
The InChIKey is DNGRADIJSQKSIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-4-7-18(11(2)3)13-8-14-12(9-19)5-6-15(17)16(14)20-10-13/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde?
(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde has a molecular weight of 279.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde is sourced from PubChem (CID 22853675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).