2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid

C12H12BrFO2 — CID 84813903

IUPAC2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(CF)c(Br)c2)CC1
InChIInChI=1S/C12H12BrFO2/c13-10-5-9(2-1-8(10)7-14)12(3-4-12)6-11(15)16/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyDKFNSZKTHFTIOO-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.42
Rot. Bonds4

About 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid

2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid (PubChem CID 84813903) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
PubChem CID84813903
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Name2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(CF)c(Br)c2)CC1
InChIInChI=1S/C12H12BrFO2/c13-10-5-9(2-1-8(10)7-14)12(3-4-12)6-11(15)16/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyDKFNSZKTHFTIOO-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
2-[1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84813246
2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117444334
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
2-[1-[3-chloro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117389821
2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117487851
2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117491421
2-[1-[4-(3-fluoropropyl)phenyl]cyclopropyl]acetic acid
CID 117344925
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
2-[1-(2H-benzotriazol-5-yl)cyclopropyl]acetic acid
CID 84785166

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid (CID 84813903) is 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2ccc(CF)c(Br)c2)CC1.
What is the InChIKey of 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid?
The InChIKey is DKFNSZKTHFTIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2/c13-10-5-9(2-1-8(10)7-14)12(3-4-12)6-11(15)16/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid?
2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid has a molecular weight of 287.13 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 84813903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).