1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene

C9H7BrF4O — CID 174395450

IUPAC1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
SMILESCOc1c(F)c(F)c(C(C)Br)c(F)c1F
InChIInChI=1S/C9H7BrF4O/c1-3(10)4-5(11)7(13)9(15-2)8(14)6(4)12/h3H,1-2H3
InChIKeySPYRTTNIHLUKSK-UHFFFAOYSA-N
MW287.05 g/mol
LogP3.71
Rot. Bonds2

About 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene

1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene (PubChem CID 174395450) has the molecular formula C9H7BrF4O and a molecular weight of 287.05 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
PubChem CID174395450
Molecular FormulaC9H7BrF4O
Molecular Weight287.05 g/mol
Exact Mass285.96
IUPAC Name1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
SMILESCOc1c(F)c(F)c(C(C)Br)c(F)c1F
InChIInChI=1S/C9H7BrF4O/c1-3(10)4-5(11)7(13)9(15-2)8(14)6(4)12/h3H,1-2H3
InChIKeySPYRTTNIHLUKSK-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 66517791
(1S)-1-(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 66517790
(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid
CID 10016658
1,2-dichloro-3,4,6-trifluoro-5-methoxybenzene
CID 71389282
4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 174571134
2,3,5,6-tetrafluoro-N,4-dimethoxyaniline
CID 87932656
2,3,5,6-tetrafluoro-4-methoxybenzaldehyde
CID 91620939
1-ethenyl-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 71669119
1,2,4,5-tetrafluoro-3-methoxy-6-octa-1,7-dien-3-ylbenzene
CID 122202290
1-bromo-3-fluoro-4,5-dimethoxy-2-propan-2-ylbenzene
CID 59135186
1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene
CID 676972
(2,4,5-trifluoro-3-methoxy-6-methylphenyl)phosphane
CID 130350721

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene?
The IUPAC name of 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene (CID 174395450) is 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene?
The canonical SMILES for 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene is COc1c(F)c(F)c(C(C)Br)c(F)c1F.
What is the InChIKey of 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene?
The InChIKey is SPYRTTNIHLUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O/c1-3(10)4-5(11)7(13)9(15-2)8(14)6(4)12/h3H,1-2H3.
What are the key properties of 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene?
1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene has a molecular weight of 287.05 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene is sourced from PubChem (CID 174395450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).