1-chloro-2,4,5-trifluoro-3-propylbenzene

C9H8ClF3 — CID 144809171

IUPAC1-chloro-2,4,5-trifluoro-3-propylbenzene
SMILESCCCc1c(F)c(F)cc(Cl)c1F
InChIInChI=1S/C9H8ClF3/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h4H,2-3H2,1H3
InChIKeyKCYDUDMSQDTFTC-UHFFFAOYSA-N
MW208.61 g/mol
LogP3.71
Rot. Bonds2

About 1-chloro-2,4,5-trifluoro-3-propylbenzene

1-chloro-2,4,5-trifluoro-3-propylbenzene (PubChem CID 144809171) has the molecular formula C9H8ClF3 and a molecular weight of 208.61 g/mol. Its IUPAC name is 1-chloro-2,4,5-trifluoro-3-propylbenzene.

Molecular Properties

Compound Name1-chloro-2,4,5-trifluoro-3-propylbenzene
PubChem CID144809171
Molecular FormulaC9H8ClF3
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name1-chloro-2,4,5-trifluoro-3-propylbenzene
SMILESCCCc1c(F)c(F)cc(Cl)c1F
InChIInChI=1S/C9H8ClF3/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h4H,2-3H2,1H3
InChIKeyKCYDUDMSQDTFTC-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5-tetrafluoro-3-propylbenzene
CID 12944004
2-(3-chloro-2,5,6-trifluorophenyl)ethanamine
CID 117299579
1,2,3,5-tetrafluoro-4-propylbenzene
CID 88575988
3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
CID 117384557
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
2-(2-aminoethyl)-6-chloro-3,4-difluorophenol
CID 83883525
4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine
CID 117414030
3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propan-1-amine
CID 117307547
3-(3-chloro-2,5-difluoro-6-methoxyphenyl)propan-1-ol
CID 117345741
4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377898
4-(5-chloro-2,3-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377894
(2,3,5,6-tetrafluoro-4-propylphenyl)phosphane
CID 166866100

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4,5-trifluoro-3-propylbenzene?
The IUPAC name of 1-chloro-2,4,5-trifluoro-3-propylbenzene (CID 144809171) is 1-chloro-2,4,5-trifluoro-3-propylbenzene.
What is the SMILES notation for 1-chloro-2,4,5-trifluoro-3-propylbenzene?
The canonical SMILES for 1-chloro-2,4,5-trifluoro-3-propylbenzene is CCCc1c(F)c(F)cc(Cl)c1F.
What is the InChIKey of 1-chloro-2,4,5-trifluoro-3-propylbenzene?
The InChIKey is KCYDUDMSQDTFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h4H,2-3H2,1H3.
What are the key properties of 1-chloro-2,4,5-trifluoro-3-propylbenzene?
1-chloro-2,4,5-trifluoro-3-propylbenzene has a molecular weight of 208.61 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4,5-trifluoro-3-propylbenzene is sourced from PubChem (CID 144809171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).