1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea

C12H13F4N3O — CID 74233216

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)N[C@@H]1CCNC1
InChIInChI=1S/C12H13F4N3O/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20)/t8-/m1/s1
InChIKeyPFBQGNMBRIJWGF-MRVPVSSYSA-N
MW291.25 g/mol
LogP2.33
Rot. Bonds2

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea (PubChem CID 74233216) has the molecular formula C12H13F4N3O and a molecular weight of 291.25 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
PubChem CID74233216
Molecular FormulaC12H13F4N3O
Molecular Weight291.25 g/mol
Exact Mass291.10
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)N[C@@H]1CCNC1
InChIInChI=1S/C12H13F4N3O/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20)/t8-/m1/s1
InChIKeyPFBQGNMBRIJWGF-MRVPVSSYSA-N
XLogP2.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 79741047
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411
N-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79688212
(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 103808490
N-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119452098
N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 2224325
N-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 114042706
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea (CID 74233216) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea is O=C(Nc1cc(C(F)(F)F)ccc1F)N[C@@H]1CCNC1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea?
The InChIKey is PFBQGNMBRIJWGF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F4N3O/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20)/t8-/m1/s1.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea has a molecular weight of 291.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea is sourced from PubChem (CID 74233216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).