1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea

C14H17F3N2O2 — CID 125177285

IUPAC1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea
SMILESO=C(NCC[C@@H]1CCCOC1)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C14H17F3N2O2/c15-10-6-11(16)13(17)12(7-10)19-14(20)18-4-3-9-2-1-5-21-8-9/h6-7,9H,1-5,8H2,(H2,18,19,20)/t9-/m0/s1
InChIKeyPTTFHEYGQYSUTC-VIFPVBQESA-N
MW302.30 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea

1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea (PubChem CID 125177285) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea
PubChem CID125177285
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea
SMILESO=C(NCC[C@@H]1CCCOC1)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C14H17F3N2O2/c15-10-6-11(16)13(17)12(7-10)19-14(20)18-4-3-9-2-1-5-21-8-9/h6-7,9H,1-5,8H2,(H2,18,19,20)/t9-/m0/s1
InChIKeyPTTFHEYGQYSUTC-VIFPVBQESA-N
XLogP3.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[2-[(3R)-oxan-3-yl]ethyl]urea
CID 125159828
1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea
CID 118771660
1-(3-chlorophenyl)-3-[2-(oxan-3-yl)ethyl]urea
CID 118782410
1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea
CID 72859620
3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
1-[3-(methanesulfonamido)-4-methoxyphenyl]-3-[2-(oxan-3-yl)ethyl]urea
CID 118777650
3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine
CID 114129599
1-(2,4-difluorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912997
1-(4-fluoro-3-methylphenyl)-3-(oxan-3-ylmethyl)urea
CID 118790983
1-(2-fluorophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 60895338
N-[2-[(3R)-oxan-3-yl]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 125434835
2-chloro-N-[(2,3,5-trifluorophenyl)carbamoyl]acetamide
CID 62814110

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea?
The IUPAC name of 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea (CID 125177285) is 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea?
The canonical SMILES for 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea is O=C(NCC[C@@H]1CCCOC1)Nc1cc(F)cc(F)c1F.
What is the InChIKey of 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea?
The InChIKey is PTTFHEYGQYSUTC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-10-6-11(16)13(17)12(7-10)19-14(20)18-4-3-9-2-1-5-21-8-9/h6-7,9H,1-5,8H2,(H2,18,19,20)/t9-/m0/s1.
What are the key properties of 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea?
1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea has a molecular weight of 302.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea is sourced from PubChem (CID 125177285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).