5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile

C21H22F3NO2 — CID 54317573

IUPAC5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile
SMILESCCCCc1cc(C(C(OC)C(=O)CC#N)C(F)(F)F)c2ccccc2c1
InChIInChI=1S/C21H22F3NO2/c1-3-4-7-14-12-15-8-5-6-9-16(15)17(13-14)19(21(22,23)24)20(27-2)18(26)10-11-25/h5-6,8-9,12-13,19-20H,3-4,7,10H2,1-2H3
InChIKeySPHVUTVSXQNRKE-UHFFFAOYSA-N
MW377.41 g/mol
LogP5.33
Rot. Bonds8

About 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile

5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile (PubChem CID 54317573) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile.

Molecular Properties

Compound Name5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile
PubChem CID54317573
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile
SMILESCCCCc1cc(C(C(OC)C(=O)CC#N)C(F)(F)F)c2ccccc2c1
InChIInChI=1S/C21H22F3NO2/c1-3-4-7-14-12-15-8-5-6-9-16(15)17(13-14)19(21(22,23)24)20(27-2)18(26)10-11-25/h5-6,8-9,12-13,19-20H,3-4,7,10H2,1-2H3
InChIKeySPHVUTVSXQNRKE-UHFFFAOYSA-N
XLogP5.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine
CID 171628469
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
3-decyl-N-methylnaphthalen-1-amine
CID 175279970
3,3,3-trifluoro-2-methyl-1-phenanthren-3-ylpropan-1-one
CID 134252756
2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid
CID 150451231
[(2R)-hexan-2-yl] (2S)-2-methoxy-2-naphthalen-1-ylacetate
CID 102533731
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
1-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709
naphthalen-2-yl 4-butylbenzoate
CID 532284
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile
CID 15212041
[(3S)-3-methyldecyl] (2S)-2-methoxy-2-naphthalen-1-ylacetate
CID 24796642

Frequently Asked Questions

What is the IUPAC name of 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile?
The IUPAC name of 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile (CID 54317573) is 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile.
What is the SMILES notation for 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile?
The canonical SMILES for 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile is CCCCc1cc(C(C(OC)C(=O)CC#N)C(F)(F)F)c2ccccc2c1.
What is the InChIKey of 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile?
The InChIKey is SPHVUTVSXQNRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-3-4-7-14-12-15-8-5-6-9-16(15)17(13-14)19(21(22,23)24)20(27-2)18(26)10-11-25/h5-6,8-9,12-13,19-20H,3-4,7,10H2,1-2H3.
What are the key properties of 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile?
5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile has a molecular weight of 377.41 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile is sourced from PubChem (CID 54317573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).