2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

C20H12Cl2F12O — CID 159257420

IUPAC2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C10H7ClF6O.C10H5ClF6/c1-8(18,10(15,16)17)5-2-6(9(12,13)14)4-7(11)3-5;1-5(9(12,13)14)6-2-7(10(15,16)17)4-8(11)3-6/h2-4,18H,1H3;2-4H,1H2
InChIKeyKWBOYYUAXFBFNK-UHFFFAOYSA-N
MW567.20 g/mol
LogP9.06
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (PubChem CID 159257420) has the molecular formula C20H12Cl2F12O and a molecular weight of 567.20 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
PubChem CID159257420
Molecular FormulaC20H12Cl2F12O
Molecular Weight567.20 g/mol
Exact Mass566.01
IUPAC Name2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C10H7ClF6O.C10H5ClF6/c1-8(18,10(15,16)17)5-2-6(9(12,13)14)4-7(11)3-5;1-5(9(12,13)14)6-2-7(10(15,16)17)4-8(11)3-6/h2-4,18H,1H3;2-4H,1H2
InChIKeyKWBOYYUAXFBFNK-UHFFFAOYSA-N
XLogP9.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.20
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene with MolForge

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Related Compounds

1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 161498560
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
1,3-dichloro-5-(3,3,4,4,4-pentafluorobut-1-en-2-yl)benzene
CID 86685056
methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate
CID 129359079
2,6-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
CID 86664620
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol
CID 117425049
3-chloro-2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenol
CID 84708305
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
CID 58388534
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
1-chloro-3-fluoro-5-(trifluoromethyl)benzene
CID 19612353

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (CID 159257420) is 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is C=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The InChIKey is KWBOYYUAXFBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF6O.C10H5ClF6/c1-8(18,10(15,16)17)5-2-6(9(12,13)14)4-7(11)3-5;1-5(9(12,13)14)6-2-7(10(15,16)17)4-8(11)3-6/h2-4,18H,1H3;2-4H,1H2.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene has a molecular weight of 567.20 g/mol, XLogP of 9.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is sourced from PubChem (CID 159257420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).