1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid

C20H15BrF3NO2 — CID 69095609

IUPAC1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid
SMILESFc1ccc(Br)cc1.O=C(O)NCc1cc(F)ccc1-c1ccc(F)cc1
InChIInChI=1S/C14H11F2NO2.C6H4BrF/c15-11-3-1-9(2-4-11)13-6-5-12(16)7-10(13)8-17-14(18)19;7-5-1-3-6(8)4-2-5/h1-7,17H,8H2,(H,18,19);1-4H
InChIKeyCAIMVOXFRDNTGM-UHFFFAOYSA-N
MW438.24 g/mol
LogP5.99
Rot. Bonds3

About 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid

1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid (PubChem CID 69095609) has the molecular formula C20H15BrF3NO2 and a molecular weight of 438.24 g/mol. Its IUPAC name is 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid
PubChem CID69095609
Molecular FormulaC20H15BrF3NO2
Molecular Weight438.24 g/mol
Exact Mass437.02
IUPAC Name1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid
SMILESFc1ccc(Br)cc1.O=C(O)NCc1cc(F)ccc1-c1ccc(F)cc1
InChIInChI=1S/C14H11F2NO2.C6H4BrF/c15-11-3-1-9(2-4-11)13-6-5-12(16)7-10(13)8-17-14(18)19;7-5-1-3-6(8)4-2-5/h1-7,17H,8H2,(H,18,19);1-4H
InChIKeyCAIMVOXFRDNTGM-UHFFFAOYSA-N
XLogP5.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(4-Bromo-2-fluorophenyl)methylcarbamic acid
CID 19695034
(3-Bromo-4-fluorophenyl)methylcarbamic acid
CID 66588879
[4-Bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid
CID 67199802
(5-Bromo-2-fluorophenyl)methylcarbamic acid
CID 67439356
[5-Fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid
CID 68847967
[2-(Bromomethyl)-5-fluorophenyl]methylcarbamic acid
CID 69073632
[2-(3,4-Difluorophenyl)phenyl]methylcarbamic acid
CID 69312019
[(4-Bromophenyl)-(4-fluorophenyl)methyl]carbamic acid
CID 89462683
[1-(3-Bromo-2-fluorophenyl)-2-fluoroethyl]carbamic acid
CID 117820358
(2-Bromo-3-fluorophenyl)methylcarbamic acid
CID 134328084
(2-Bromo-5-fluorophenyl)methylcarbamic acid
CID 135304827
[2-Fluoro-6-(3-phenylprop-2-enyl)phenyl]methylcarbamic acid
CID 140165429

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid?
The IUPAC name of 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid (CID 69095609) is 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid.
What is the SMILES notation for 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid?
The canonical SMILES for 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid is Fc1ccc(Br)cc1.O=C(O)NCc1cc(F)ccc1-c1ccc(F)cc1.
What is the InChIKey of 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid?
The InChIKey is CAIMVOXFRDNTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2.C6H4BrF/c15-11-3-1-9(2-4-11)13-6-5-12(16)7-10(13)8-17-14(18)19;7-5-1-3-6(8)4-2-5/h1-7,17H,8H2,(H,18,19);1-4H.
What are the key properties of 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid?
1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid has a molecular weight of 438.24 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluorobenzene;[5-fluoro-2-(4-fluorophenyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 69095609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).