(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one

C19H33F2NO — CID 171576069

IUPAC(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one
SMILESC=CCCN(C(C)C)[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C
InChIInChI=1S/C19H33F2NO/c1-6-7-12-22(15(4)5)17(18(23)14(2)3)13-16-8-10-19(20,21)11-9-16/h6,14-17H,1,7-13H2,2-5H3/t17-/m0/s1
InChIKeySUTDJCGYDZKYLO-KRWDZBQOSA-N
MW329.48 g/mol
LogP5.08
Rot. Bonds9

About (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one

(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one (PubChem CID 171576069) has the molecular formula C19H33F2NO and a molecular weight of 329.48 g/mol. Its IUPAC name is (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one
PubChem CID171576069
Molecular FormulaC19H33F2NO
Molecular Weight329.48 g/mol
Exact Mass329.25
IUPAC Name(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one
SMILESC=CCCN(C(C)C)[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C
InChIInChI=1S/C19H33F2NO/c1-6-7-12-22(15(4)5)17(18(23)14(2)3)13-16-8-10-19(20,21)11-9-16/h6,14-17H,1,7-13H2,2-5H3/t17-/m0/s1
InChIKeySUTDJCGYDZKYLO-KRWDZBQOSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one?
The IUPAC name of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one (CID 171576069) is (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one.
What is the SMILES notation for (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one?
The canonical SMILES for (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one is C=CCCN(C(C)C)[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C.
What is the InChIKey of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one?
The InChIKey is SUTDJCGYDZKYLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H33F2NO/c1-6-7-12-22(15(4)5)17(18(23)14(2)3)13-16-8-10-19(20,21)11-9-16/h6,14-17H,1,7-13H2,2-5H3/t17-/m0/s1.
What are the key properties of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one?
(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one has a molecular weight of 329.48 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-(4,4-difluorocyclohexyl)-4-methylpentan-3-one is sourced from PubChem (CID 171576069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).