1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea

C16H17BrFN3O — CID 175247308

IUPAC1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea
SMILESCCc1cc(Br)ccc1N(C(N)=O)c1cc(CN)ccc1F
InChIInChI=1S/C16H17BrFN3O/c1-2-11-8-12(17)4-6-14(11)21(16(20)22)15-7-10(9-19)3-5-13(15)18/h3-8H,2,9,19H2,1H3,(H2,20,22)
InChIKeyGOZJNIQFNCWUPV-UHFFFAOYSA-N
MW366.23 g/mol
LogP3.83
Rot. Bonds4

About 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea

1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea (PubChem CID 175247308) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea
PubChem CID175247308
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea
SMILESCCc1cc(Br)ccc1N(C(N)=O)c1cc(CN)ccc1F
InChIInChI=1S/C16H17BrFN3O/c1-2-11-8-12(17)4-6-14(11)21(16(20)22)15-7-10(9-19)3-5-13(15)18/h3-8H,2,9,19H2,1H3,(H2,20,22)
InChIKeyGOZJNIQFNCWUPV-UHFFFAOYSA-N
XLogP3.83
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 55095977
4-bromo-2-ethyl-N,N-dimethylaniline
CID 21082647
2-(aminomethyl)-4-bromo-N-(2-fluorophenyl)-N-methylaniline
CID 114889622
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
2-[[4-(aminomethyl)-2-fluorophenyl]methyl-methylamino]acetamide
CID 43373913
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
(4-bromo-2-ethylphenyl)methanamine;ethane
CID 143720701
1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
CID 174567026
1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea
CID 174492200
N-(5-ethyl-2-fluorophenyl)-N-methylacetamide
CID 150244406

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea?
The IUPAC name of 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea (CID 175247308) is 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea.
What is the SMILES notation for 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea?
The canonical SMILES for 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea is CCc1cc(Br)ccc1N(C(N)=O)c1cc(CN)ccc1F.
What is the InChIKey of 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea?
The InChIKey is GOZJNIQFNCWUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c1-2-11-8-12(17)4-6-14(11)21(16(20)22)15-7-10(9-19)3-5-13(15)18/h3-8H,2,9,19H2,1H3,(H2,20,22).
What are the key properties of 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea?
1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea has a molecular weight of 366.23 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-fluorophenyl]-1-(4-bromo-2-ethylphenyl)urea is sourced from PubChem (CID 175247308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).