ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene

C12H17F3 — CID 145128003

IUPACethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene
SMILESCC.CC(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H11F3.C2H6/c1-6(2)3-7-4-8(11)10(13)9(12)5-7;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyWBERCKATBQZSHH-UHFFFAOYSA-N
MW218.26 g/mol
LogP4.33
Rot. Bonds2

About ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene

ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene (PubChem CID 145128003) has the molecular formula C12H17F3 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene.

Molecular Properties

Compound Nameethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene
PubChem CID145128003
Molecular FormulaC12H17F3
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Nameethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene
SMILESCC.CC(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H11F3.C2H6/c1-6(2)3-7-4-8(11)10(13)9(12)5-7;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyWBERCKATBQZSHH-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene
CID 156727058
5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934075
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
3,4,5-trifluoro-N-(2-methylpropyl)aniline
CID 62809579
2-ethyl-1-fluoro-5-(2-methylpropyl)-3-(trifluoromethyl)benzene
CID 166923791
[2-fluoro-4-(2-methylpropyl)phenyl]methanamine
CID 63887126
3-fluoro-5-(2-methylpropyl)pyridin-2-amine
CID 170761573
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
2-fluoro-4-(2-methylpropyl)-1-propylbenzene
CID 58333438
5-(2-bromoethyl)-1,2,3-trifluorobenzene
CID 22913642
2-fluoro-N-methyl-4-(2-methylpropyl)-N-propan-2-ylaniline
CID 155088151
2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile
CID 155973458

Frequently Asked Questions

What is the IUPAC name of ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene?
The IUPAC name of ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene (CID 145128003) is ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene.
What is the SMILES notation for ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene?
The canonical SMILES for ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene is CC.CC(C)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene?
The InChIKey is WBERCKATBQZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3.C2H6/c1-6(2)3-7-4-8(11)10(13)9(12)5-7;1-2/h4-6H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene?
ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene has a molecular weight of 218.26 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene is sourced from PubChem (CID 145128003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).