[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate

C18H16F3NO3 — CID 141055177

IUPAC[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCCC1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)25-16-9-5-14(6-10-16)13-3-7-15(8-4-13)24-17(23)22-11-1-2-12-22/h3-10H,1-2,11-12H2
InChIKeyHNDKYTSNAZKHPI-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.85
Rot. Bonds3

About [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate

[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 141055177) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID141055177
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCCC1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)25-16-9-5-14(6-10-16)13-3-7-15(8-4-13)24-17(23)22-11-1-2-12-22/h3-10H,1-2,11-12H2
InChIKeyHNDKYTSNAZKHPI-UHFFFAOYSA-N
XLogP4.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
[4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate
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N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
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CID 171523963
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 30684530
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55598461

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate (CID 141055177) is [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate is O=C(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCCC1.
What is the InChIKey of [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is HNDKYTSNAZKHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c19-18(20,21)25-16-9-5-14(6-10-16)13-3-7-15(8-4-13)24-17(23)22-11-1-2-12-22/h3-10H,1-2,11-12H2.
What are the key properties of [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate?
[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 141055177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).