ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate

C14H26F3NO3 — CID 82962855

IUPACethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate
SMILESCCCNC(C)(CC(C)OCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H26F3NO3/c1-5-8-18-13(4,12(19)20-6-2)10-11(3)21-9-7-14(15,16)17/h11,18H,5-10H2,1-4H3
InChIKeyIETYXRTZGCWJSC-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.06
Rot. Bonds10

About ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate

ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate (PubChem CID 82962855) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate
PubChem CID82962855
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Nameethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate
SMILESCCCNC(C)(CC(C)OCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H26F3NO3/c1-5-8-18-13(4,12(19)20-6-2)10-11(3)21-9-7-14(15,16)17/h11,18H,5-10H2,1-4H3
InChIKeyIETYXRTZGCWJSC-UHFFFAOYSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82959471
ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate
CID 82792603
ethyl 2-(ethylamino)-2-methyl-4-pentoxypentanoate
CID 64719572
2-(ethylamino)-2-methyl-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82958128
methyl 2-methyl-4-(2-propan-2-yloxyethoxy)-2-(propylamino)pentanoate
CID 64705937
4-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propylamino)pentanamide
CID 106666691
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
ethyl 2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoate
CID 64726233
ethyl 2-methyl-2-(propan-2-ylamino)-4-(2,2,2-trifluoroethoxy)pentanoate
CID 64707611
methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate
CID 82005665
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
2-methyl-4-pentan-2-yloxy-2-(propylamino)butanamide
CID 102984400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate?
The IUPAC name of ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate (CID 82962855) is ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate?
The canonical SMILES for ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate is CCCNC(C)(CC(C)OCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate?
The InChIKey is IETYXRTZGCWJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO3/c1-5-8-18-13(4,12(19)20-6-2)10-11(3)21-9-7-14(15,16)17/h11,18H,5-10H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate?
ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate has a molecular weight of 313.36 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate is sourced from PubChem (CID 82962855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).