1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

C13H16BrFN2O2 — CID 96516453

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NCc1ccc(Br)cc1F)NC[C@H]1CCOC1
InChIInChI=1S/C13H16BrFN2O2/c14-11-2-1-10(12(15)5-11)7-17-13(18)16-6-9-3-4-19-8-9/h1-2,5,9H,3-4,6-8H2,(H2,16,17,18)/t9-/m1/s1
InChIKeyYGVKFSQQUGQRFN-SECBINFHSA-N
MW331.19 g/mol
LogP2.42
Rot. Bonds4

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (PubChem CID 96516453) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
PubChem CID96516453
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NCc1ccc(Br)cc1F)NC[C@H]1CCOC1
InChIInChI=1S/C13H16BrFN2O2/c14-11-2-1-10(12(15)5-11)7-17-13(18)16-6-9-3-4-19-8-9/h1-2,5,9H,3-4,6-8H2,(H2,16,17,18)/t9-/m1/s1
InChIKeyYGVKFSQQUGQRFN-SECBINFHSA-N
XLogP2.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromophenyl)methyl]-3-(oxolan-3-ylmethyl)urea
CID 72139517
1-[(4-Fluorophenyl)methyl]-3-[(oxolan-3-YL)methyl]-3-propylurea
CID 91905737
1-[(3-Fluorophenyl)methyl]-3-methyl-3-[(oxolan-3-YL)methyl]urea
CID 91905751
1-[(4-Fluorophenyl)methyl]-3-methyl-3-[(oxolan-3-YL)methyl]urea
CID 110875848
1-[(4-Bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
CID 56787592
1-[(4-Bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
CID 56787624
N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
CID 72137157
3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
CID 84595632
3-[(4-Bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
CID 91661468
1-[(4-bromophenyl)methyl]-3-[(3S)-3-methyloxolan-3-yl]urea
CID 97244626
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(oxan-4-ylmethyl)urea
CID 121588567

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (CID 96516453) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is O=C(NCc1ccc(Br)cc1F)NC[C@H]1CCOC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The InChIKey is YGVKFSQQUGQRFN-SECBINFHSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c14-11-2-1-10(12(15)5-11)7-17-13(18)16-6-9-3-4-19-8-9/h1-2,5,9H,3-4,6-8H2,(H2,16,17,18)/t9-/m1/s1.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea has a molecular weight of 331.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 96516453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).