propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate

C14H17F3O2 — CID 162537342

IUPACpropan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCC(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-4-12(13(18)19-9(2)3)10-5-7-11(8-6-10)14(15,16)17/h5-9,12H,4H2,1-3H3
InChIKeyKKFDVHKZNWKDPR-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.15
Rot. Bonds4

About propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate

propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 162537342) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID162537342
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Namepropan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCC(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-4-12(13(18)19-9(2)3)10-5-7-11(8-6-10)14(15,16)17/h5-9,12H,4H2,1-3H3
InChIKeyKKFDVHKZNWKDPR-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
CID 116991865
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
CID 58150542
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 121463731
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
1-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 71123849

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate (CID 162537342) is propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate is CCC(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is KKFDVHKZNWKDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-4-12(13(18)19-9(2)3)10-5-7-11(8-6-10)14(15,16)17/h5-9,12H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate?
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 274.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 162537342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).