1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene

C9H7ClF4 — CID 61083121

IUPAC1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene
SMILESFc1ccc(C(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C9H7ClF4/c10-8(5-9(12,13)14)6-1-3-7(11)4-2-6/h1-4,8H,5H2
InChIKeyFBZXBBCFOHNPPE-UHFFFAOYSA-N
MW226.60 g/mol
LogP4.06
Rot. Bonds2

About 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene

1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene (PubChem CID 61083121) has the molecular formula C9H7ClF4 and a molecular weight of 226.60 g/mol. Its IUPAC name is 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene
PubChem CID61083121
Molecular FormulaC9H7ClF4
Molecular Weight226.60 g/mol
Exact Mass226.02
IUPAC Name1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene
SMILESFc1ccc(C(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C9H7ClF4/c10-8(5-9(12,13)14)6-1-3-7(11)4-2-6/h1-4,8H,5H2
InChIKeyFBZXBBCFOHNPPE-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.60
LogP ≤ 54.06
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-chloro-2-(4-fluorophenyl)ethanol
CID 57194845
1-(1-chloro-3,3,3-trifluoropropyl)-4-(2-methoxyethyl)benzene
CID 55134945
1-(1-chloro-2,2,2-trifluoroethyl)-4-fluorobenzene
CID 61083107
5,5,5-trifluoro-3-(4-fluorophenyl)pentan-1-amine
CID 82534562
2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene
CID 61085764
N-ethyl-3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-amine
CID 43488899
4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
CID 61084159
2-chloro-4-(1-chloro-3,3,3-trifluoropropyl)-1-methoxybenzene
CID 61080616
1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one
CID 150091760
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-fluorobenzene
CID 63431842
1-[1-chloro-2-(4-fluorophenyl)ethyl]-4-iodobenzene
CID 55224826
1-(1-chloro-2,2-dimethylpropyl)-4-fluorobenzene
CID 61083124

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene?
The IUPAC name of 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene (CID 61083121) is 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene.
What is the SMILES notation for 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene?
The canonical SMILES for 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene is Fc1ccc(C(Cl)CC(F)(F)F)cc1.
What is the InChIKey of 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene?
The InChIKey is FBZXBBCFOHNPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF4/c10-8(5-9(12,13)14)6-1-3-7(11)4-2-6/h1-4,8H,5H2.
What are the key properties of 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene?
1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene has a molecular weight of 226.60 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene is sourced from PubChem (CID 61083121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).