1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea

C17H17BrF2N2O2 — CID 56586797

IUPAC1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea
SMILESCc1cccc(OC(F)F)c1NC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H17BrF2N2O2/c1-11-6-5-9-14(24-16(19)20)15(11)21-17(23)22(2)10-12-7-3-4-8-13(12)18/h3-9,16H,10H2,1-2H3,(H,21,23)
InChIKeyUSYRCDSCTUJIPJ-UHFFFAOYSA-N
MW399.24 g/mol
LogP5.02
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea

1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea (PubChem CID 56586797) has the molecular formula C17H17BrF2N2O2 and a molecular weight of 399.24 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea
PubChem CID56586797
Molecular FormulaC17H17BrF2N2O2
Molecular Weight399.24 g/mol
Exact Mass398.04
IUPAC Name1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea
SMILESCc1cccc(OC(F)F)c1NC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H17BrF2N2O2/c1-11-6-5-9-14(24-16(19)20)15(11)21-17(23)22(2)10-12-7-3-4-8-13(12)18/h3-9,16H,10H2,1-2H3,(H,21,23)
InChIKeyUSYRCDSCTUJIPJ-UHFFFAOYSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.24
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-2-(difluoromethoxy)benzamide
CID 112768433
3-[2-(difluoromethoxy)-6-methylphenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 111790691
(2S)-2-amino-N-[2-(difluoromethoxy)-6-methylphenyl]propanamide;hydrochloride
CID 119312538
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-ethylurea
CID 56557090
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81084331
2-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]-N,N-dimethylacetamide
CID 60577453
(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
N-[(2-bromophenyl)methyl]-N-methyl-4-(2-methylphenoxy)butanamide
CID 134018541
3-(3-bromo-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-methylurea
CID 78874633
7-amino-N-[2-(difluoromethoxy)-6-methylphenyl]heptanamide
CID 119764624
N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethyl-6-methylaniline
CID 60924885
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea (CID 56586797) is 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea is Cc1cccc(OC(F)F)c1NC(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea?
The InChIKey is USYRCDSCTUJIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N2O2/c1-11-6-5-9-14(24-16(19)20)15(11)21-17(23)22(2)10-12-7-3-4-8-13(12)18/h3-9,16H,10H2,1-2H3,(H,21,23).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea?
1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea has a molecular weight of 399.24 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-methylurea is sourced from PubChem (CID 56586797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).