1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene

C9H8ClF3 — CID 83381765

IUPAC1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene
SMILESCC(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8ClF3/c1-6(9(11,12)13)7-3-2-4-8(10)5-7/h2-6H,1H3
InChIKeyAXRSVIHSWXLFRD-UHFFFAOYSA-N
MW208.61 g/mol
LogP4.01
Rot. Bonds1

About 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene

1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene (PubChem CID 83381765) has the molecular formula C9H8ClF3 and a molecular weight of 208.61 g/mol. Its IUPAC name is 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene
PubChem CID83381765
Molecular FormulaC9H8ClF3
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene
SMILESCC(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8ClF3/c1-6(9(11,12)13)7-3-2-4-8(10)5-7/h2-6H,1H3
InChIKeyAXRSVIHSWXLFRD-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol
CID 135041720
CID 58450364
CID 58450364
(2R)-2-(3-chlorophenyl)-3,3,3-trifluoropropan-1-amine
CID 96707876
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81372262
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
3-(3-chlorophenyl)butan-2-ol
CID 66437186
1-chloro-3-(1-methoxyethyl)benzene
CID 19931374
(3-chlorophenyl)-fluoromethanol
CID 70239224
[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethoxy]-methylphosphinic acid
CID 2249197
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
(1R,3R)-3-amino-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237874

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene?
The IUPAC name of 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene (CID 83381765) is 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene is CC(c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene?
The InChIKey is AXRSVIHSWXLFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3/c1-6(9(11,12)13)7-3-2-4-8(10)5-7/h2-6H,1H3.
What are the key properties of 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene?
1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene has a molecular weight of 208.61 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene is sourced from PubChem (CID 83381765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).