4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene

C16H13BrF2 — CID 63439725

IUPAC4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
SMILESFc1ccc(C(Br)C2(c3ccccc3)CC2)cc1F
InChIInChI=1S/C16H13BrF2/c17-15(11-6-7-13(18)14(19)10-11)16(8-9-16)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2
InChIKeyDDHWKRYRWVNFHC-UHFFFAOYSA-N
MW323.18 g/mol
LogP5.13
Rot. Bonds3

About 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene

4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene (PubChem CID 63439725) has the molecular formula C16H13BrF2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
PubChem CID63439725
Molecular FormulaC16H13BrF2
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
SMILESFc1ccc(C(Br)C2(c3ccccc3)CC2)cc1F
InChIInChI=1S/C16H13BrF2/c17-15(11-6-7-13(18)14(19)10-11)16(8-9-16)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2
InChIKeyDDHWKRYRWVNFHC-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.18
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluorobenzene
CID 79742516
4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
CID 79746419
4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
CID 55197558
1-(3-bromo-4-fluorophenyl)-N-methyl-1-(1-phenylcyclopropyl)methanamine
CID 79747261
1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050510
1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396581
2-bromo-2-(3,4-difluorophenyl)acetic acid
CID 22626650
(3-fluoro-4-methylphenyl)-(1-phenylcyclobutyl)methanamine
CID 107128712
N-[(3-fluoro-4-methylphenyl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 107128711
(2-fluoro-5-methylphenyl)-(1-phenylcyclopropyl)methanol
CID 55179614
3-bromo-2-[bromo-(1-phenylcyclopropyl)methyl]-5-methylthiophene
CID 65283245
[1-(1-fluoroethyl)cyclopropyl]benzene
CID 84716993

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene (CID 63439725) is 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene is Fc1ccc(C(Br)C2(c3ccccc3)CC2)cc1F.
What is the InChIKey of 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
The InChIKey is DDHWKRYRWVNFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2/c17-15(11-6-7-13(18)14(19)10-11)16(8-9-16)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2.
What are the key properties of 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene?
4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene has a molecular weight of 323.18 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene is sourced from PubChem (CID 63439725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).