2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene

C13H16ClF3O — CID 171848688

IUPAC2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene
SMILESCCC(Oc1ccc(C(C)C)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H16ClF3O/c1-4-12(13(15,16)17)18-11-6-5-9(8(2)3)7-10(11)14/h5-8,12H,4H2,1-3H3
InChIKeyDDMQEKVRIRBWPK-UHFFFAOYSA-N
MW280.72 g/mol
LogP5.18
Rot. Bonds4

About 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene

2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene (PubChem CID 171848688) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene.

Molecular Properties

Compound Name2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene
PubChem CID171848688
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene
SMILESCCC(Oc1ccc(C(C)C)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H16ClF3O/c1-4-12(13(15,16)17)18-11-6-5-9(8(2)3)7-10(11)14/h5-8,12H,4H2,1-3H3
InChIKeyDDMQEKVRIRBWPK-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.72
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
CID 121387225
1-(3-chloro-4-propan-2-yloxyphenyl)-2,2,2-trifluoroethanol
CID 83953043
2-(4-bromo-2-chlorophenoxy)-3,3,3-trifluoropropan-1-amine
CID 43752950
1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene
CID 59573981
2-(3-chloro-4-propan-2-yloxyphenyl)-2-fluoroethanol
CID 105424992
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene
CID 59987619
2-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyrimidine
CID 170747061
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717
1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 164997099
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene?
The IUPAC name of 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene (CID 171848688) is 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene.
What is the SMILES notation for 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene?
The canonical SMILES for 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene is CCC(Oc1ccc(C(C)C)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene?
The InChIKey is DDMQEKVRIRBWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-4-12(13(15,16)17)18-11-6-5-9(8(2)3)7-10(11)14/h5-8,12H,4H2,1-3H3.
What are the key properties of 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene?
2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene has a molecular weight of 280.72 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene is sourced from PubChem (CID 171848688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).