1-fluoro-2-pentyl-3-propan-2-ylbenzene

C14H21F — CID 173336304

IUPAC1-fluoro-2-pentyl-3-propan-2-ylbenzene
SMILESCCCCCc1c(F)cccc1C(C)C
InChIInChI=1S/C14H21F/c1-4-5-6-8-13-12(11(2)3)9-7-10-14(13)15/h7,9-11H,4-6,8H2,1-3H3
InChIKeyPJMFYYBPEWNDQN-UHFFFAOYSA-N
MW208.32 g/mol
LogP4.68
Rot. Bonds5

About 1-fluoro-2-pentyl-3-propan-2-ylbenzene

1-fluoro-2-pentyl-3-propan-2-ylbenzene (PubChem CID 173336304) has the molecular formula C14H21F and a molecular weight of 208.32 g/mol. Its IUPAC name is 1-fluoro-2-pentyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-2-pentyl-3-propan-2-ylbenzene
PubChem CID173336304
Molecular FormulaC14H21F
Molecular Weight208.32 g/mol
Exact Mass208.16
IUPAC Name1-fluoro-2-pentyl-3-propan-2-ylbenzene
SMILESCCCCCc1c(F)cccc1C(C)C
InChIInChI=1S/C14H21F/c1-4-5-6-8-13-12(11(2)3)9-7-10-14(13)15/h7,9-11H,4-6,8H2,1-3H3
InChIKeyPJMFYYBPEWNDQN-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-pentyl-3-propan-2-ylbenzene
CID 173336481
1-chloro-2-pentyl-3-propan-2-ylbenzene
CID 173336336
1-ethyl-2-hexyl-3-propan-2-ylbenzene
CID 141013898
1-fluoro-2,3-dioctylbenzene
CID 67729666
2-butyl-1-propan-2-yl-3-propylbenzene
CID 173336292
3-fluoro-2-pentylbenzoic acid
CID 173336327
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
1-(2-fluoro-3-pentylphenyl)-2-methylpropan-1-ol
CID 173291689
(3-propan-2-yl-2-propylphenyl) thiohypofluorite
CID 129070029
1-(2-fluoro-6-pentylphenyl)-2-methylpropan-1-ol
CID 23213545
2-(4-bromoheptyl)-1,3-difluorobenzene
CID 114934494
2-pentylbenzene-1,3-diol
CID 15007741

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-pentyl-3-propan-2-ylbenzene?
The IUPAC name of 1-fluoro-2-pentyl-3-propan-2-ylbenzene (CID 173336304) is 1-fluoro-2-pentyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-fluoro-2-pentyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-fluoro-2-pentyl-3-propan-2-ylbenzene is CCCCCc1c(F)cccc1C(C)C.
What is the InChIKey of 1-fluoro-2-pentyl-3-propan-2-ylbenzene?
The InChIKey is PJMFYYBPEWNDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F/c1-4-5-6-8-13-12(11(2)3)9-7-10-14(13)15/h7,9-11H,4-6,8H2,1-3H3.
What are the key properties of 1-fluoro-2-pentyl-3-propan-2-ylbenzene?
1-fluoro-2-pentyl-3-propan-2-ylbenzene has a molecular weight of 208.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-pentyl-3-propan-2-ylbenzene is sourced from PubChem (CID 173336304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).